1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 847617
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1ccccn1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N4O2/c1-24(16-19-6-2-3-11-23-19)21(27)18-5-4-12-26(15-18)20-9-13-25(14-10-20)22(28)17-7-8-17/h2-3,6,11,17-18,20H,4-5,7-10,12-16H2,1H3
• InChIKey: HAGGHZHTZYUCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7199516
• LogD (pH = 7.4): -1.4316529
• Log P: 0.6813664
• 摩尔折射率: 108.8866 cm^3
• 极化性: 42.491753 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.55
• LOG S: -1.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5