1-(1-benzylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 680633
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCCc2cnccc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-14-10-21-8-4-13-26-18-21)23-9-5-15-29(20-23)24-11-16-28(17-12-24)19-22-6-2-1-3-7-22/h1-4,6-8,13,18,23-24H,5,9-12,14-17,19-20H2,(H,27,30)
• InChIKey: OLDKGFPERXMQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[2-(3-pyridinyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.719444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8891637
• LogD (pH = 7.4): -0.5454515
• Log P: 2.382662
• 摩尔折射率: 122.2093 cm^3
• 极化性: 47.63082 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7