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

• ChemBase编号: 323611
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCCCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCCCCCC1
• InChI: InChI=1S/C25H40N4O/c30-25(27-23-8-4-2-1-3-5-9-23)22-7-6-16-29(20-22)24-12-17-28(18-13-24)19-21-10-14-26-15-11-21/h10-11,14-15,22-24H,1-9,12-13,16-20H2,(H,27,30)
• InChIKey: ZCLNJGMGKIGSLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.023626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6169684
• LogD (pH = 7.4): 0.38371545
• Log P: 3.0579357
• 摩尔折射率: 123.0579 cm^3
• 极化性: 48.346516 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