(3R,5R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 840123
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c23-15-18-10-17(12-21-8-4-5-9-21)13-22(14-18)19(24)20-11-16-6-2-1-3-7-16/h16-18,23H,1-15H2,(H,20,24)/t17-,18-/m1/s1
• InChIKey: LOKGMOGOBILOII-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: (3R,5R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: (3R*,5R*)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.245346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0647004
• LogD (pH = 7.4): -0.79735875
• Log P: 1.3260896
• 摩尔折射率: 97.5905 cm^3
• 极化性: 38.027668 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5