(1s,4s)-4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 659788
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-2-22(14-16-9-11-21-12-10-16)18-4-3-13-23(15-18)20(25)17-5-7-19(24)8-6-17/h9-12,17-19,24H,2-8,13-15H2,1H3/t17-,18?,19+
• InChIKey: VCAAJSDFBTZTQM-UHEAIGJCSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3960646
• LogD (pH = 7.4): 0.35357442
• Log P: 1.4916652
• 摩尔折射率: 99.5656 cm^3
• 极化性: 38.945274 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.3
• LOG S: -1.53
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5