3-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 760196
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c24-15-16-4-3-12-23(14-16)20(25)22-18-6-8-19(9-7-18)26-13-10-17-5-1-2-11-21-17/h1-2,5-9,11,16,24H,3-4,10,12-15H2,(H,22,25)
• InChIKey: UOJCPFVPDNRDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-[4-(2-pyridin-2-ylethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.015574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6246369
• LogD (pH = 7.4): 1.8095841
• Log P: 1.8125939
• 摩尔折射率: 100.9307 cm^3
• 极化性: 38.4214 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.29
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6