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

• ChemBase编号: 650561
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CCCCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CCCCCCC1
• InChI: InChI=1S/C25H40N4O/c30-25(27-23-10-4-2-1-3-5-11-23)22-9-7-15-29(20-22)24-12-16-28(17-13-24)19-21-8-6-14-26-18-21/h6,8,14,18,22-24H,1-5,7,9-13,15-17,19-20H2,(H,27,30)
• InChIKey: WQDZPJLPSBTMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.008745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5275658
• LogD (pH = 7.4): 0.41242197
• Log P: 3.0579357
• 摩尔折射率: 123.0579 cm^3
• 极化性: 48.346775 Å^3
• 极化表面积: 48.47 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: 3.31
• LOG S: -3.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5