(3R,5S)-N-cyclohexyl-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 559584
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)([C@@H]1C[C@H](COc2cnccc2)CNC1)NC1CCCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccnc1)NC1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(21-16-5-2-1-3-6-16)15-9-14(10-20-11-15)13-23-17-7-4-8-19-12-17/h4,7-8,12,14-16,20H,1-3,5-6,9-11,13H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: XMIAEPNPKCILSE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclohexyl-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclohexyl-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclohexyl-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.386359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8849047
• LogD (pH = 7.4): -0.6316271
• Log P: 1.3384738
• 摩尔折射率: 89.0589 cm^3
• 极化性: 35.32452 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.91
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5