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

• ChemBase编号: 517527
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)CCc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C28H40N4O2/c1-22-10-11-27(18-30-22)34-21-24-17-25(28(33)29-14-12-26-9-6-15-31(26)2)20-32(19-24)16-13-23-7-4-3-5-8-23/h3-5,7-8,10-11,18,24-26H,6,9,12-17,19-21H2,1-2H3,(H,29,33)/t24-,25+,26?/m0/s1
• InChIKey: HUMVVHZUNYVRRI-LHJLODMPSA-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.701772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2013626
• LogD (pH = 7.4): -1.2262549
• Log P: 2.6109245
• 摩尔折射率: 137.3942 cm^3
• 极化性: 53.671276 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10