(3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 719779
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccncc1)NCCC1CCCN1C
• InChI: InChI=1S/C25H35N5O2/c1-29-13-3-4-23(29)8-12-28-25(31)22-14-21(19-32-24-5-2-9-27-15-24)17-30(18-22)16-20-6-10-26-11-7-20/h2,5-7,9-11,15,21-23H,3-4,8,12-14,16-19H2,1H3,(H,28,31)/t21-,22+,23?/m0/s1
• InChIKey: GHMUXQIDFDXCPA-ZVTBYLAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(4-pyridinylmethyl)-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.413419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2514215
• LogD (pH = 7.4): -2.0504768
• Log P: 0.97322065
• 摩尔折射率: 125.8908 cm^3
• 极化性: 49.228546 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.15
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9