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

• ChemBase编号: 823419
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H36N4O/c1-2-9-23(10-11-23)25-22(28)20-4-3-14-27(18-20)21-7-15-26(16-8-21)17-19-5-12-24-13-6-19/h5-6,12-13,20-21H,2-4,7-11,14-18H2,1H3,(H,25,28)
• InChIKey: FXXSZYOMBMPFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8589945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5937042
• LogD (pH = 7.4): -0.5268069
• Log P: 2.08276
• 摩尔折射率: 113.8161 cm^3
• 极化性: 44.658 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: 2.1
• LOG S: -2.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7