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

• ChemBase编号: 515892
• 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(Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N4O2/c1-24(15-17-4-2-10-23-14-17)21(27)19-5-3-11-26(16-19)20-8-12-25(13-9-20)22(28)18-6-7-18/h2,4,10,14,18-20H,3,5-9,11-13,15-16H2,1H3
• InChIKey: CDZIRUQOODTEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-(pyridin-3-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): -2.8585405
• LogD (pH = 7.4): -1.5351909
• Log P: 0.59989446
• 摩尔折射率: 109.4088 cm^3
• 极化性: 42.490906 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