N-(2-phenylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 335393
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-14-10-21-6-2-1-3-7-21)23-9-5-15-29(20-23)24-11-16-28(17-12-24)19-22-8-4-13-26-18-22/h1-4,6-8,13,18,23-24H,5,9-12,14-17,19-20H2,(H,27,30)
• InChIKey: RDOACWGGHICIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.003502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1998532
• LogD (pH = 7.4): -0.33435404
• Log P: 2.382662
• 摩尔折射率: 122.2093 cm^3
• 极化性: 47.630955 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: 2.3
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7