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

• ChemBase编号: 333477
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CC1
• InChI: InChI=1S/C20H30N4O/c25-20(22-18-3-4-18)17-2-1-11-24(15-17)19-7-12-23(13-8-19)14-16-5-9-21-10-6-16/h5-6,9-10,17-19H,1-4,7-8,11-15H2,(H,22,25)
• InChIKey: YDLFKOUBACFFRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.867574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8398116
• LogD (pH = 7.4): -1.8391279
• Log P: 0.83509237
• 摩尔折射率: 100.0529 cm^3
• 极化性: 39.12702 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: 0.59
• LOG S: -1.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5