(3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 738589
• 分子式: C31H40N4O2
• 平均质量: 500.6749
• 单一同位素质量: 500.31512654
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C31H40N4O2/c1-23-9-12-30(18-33-23)37-22-25-17-28(31(36)32-14-13-29-8-5-15-34(29)2)21-35(20-25)19-24-10-11-26-6-3-4-7-27(26)16-24/h3-4,6-7,9-12,16,18,25,28-29H,5,8,13-15,17,19-22H2,1-2H3,(H,32,36)/t25-,28+,29?/m0/s1
• InChIKey: MFOCXRULVNJQMZ-FFJXNCCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.672761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4465268
• LogD (pH = 7.4): -0.385944
• Log P: 3.31174
• 摩尔折射率: 149.0894 cm^3
• 极化性: 59.44826 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.26
• LOG S: -4.73
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9