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

• ChemBase编号: 325129
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C25H34N4O/c30-25(27-15-11-23-10-4-5-14-26-23)22-9-6-16-29(20-22)24-12-17-28(18-13-24)19-21-7-2-1-3-8-21/h1-5,7-8,10,14,22,24H,6,9,11-13,15-20H2,(H,27,30)
• InChIKey: MRHQHJGKJVNGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.721095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8124459
• LogD (pH = 7.4): -0.51490736
• Log P: 2.4124856
• 摩尔折射率: 121.6315 cm^3
• 极化性: 47.631332 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: -3.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7