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

• ChemBase编号: 346743
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CC1
• InChI: InChI=1S/C20H30N4O/c25-20(22-18-5-6-18)17-4-2-10-24(15-17)19-7-11-23(12-8-19)14-16-3-1-9-21-13-16/h1,3,9,13,17-19H,2,4-8,10-12,14-15H2,(H,22,25)
• InChIKey: OMRUVZXWKIFBEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.750409
• LogD (pH = 7.4): -1.8104213
• Log P: 0.83509237
• 摩尔折射率: 100.0529 cm^3
• 极化性: 39.127277 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: -1.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5