N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 684379
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O2/c1-24(16-18-6-3-2-4-7-18)22(27)20-8-5-13-26(17-20)21-11-14-25(15-12-21)23(28)19-9-10-19/h2-4,6-7,19-21H,5,8-17H2,1H3
• InChIKey: CBNFVAQWRYDILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-benzyl-1'-(cyclopropylcarbonyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5828711
• LogD (pH = 7.4): -0.34829244
• Log P: 1.8175669
• 摩尔折射率: 111.5657 cm^3
• 极化性: 43.389885 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5