1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 608673
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)CC(=C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-22(14-16(2)3)21(26)18-6-5-11-24(15-18)19-9-12-23(13-10-19)20(25)17-7-8-17/h17-19H,2,4-15H2,1,3H3
• InChIKey: XZRNDUFRNLSZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-ethyl-N-(2-methyl-2-propen-1-yl)-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): -1.9644347
• LogD (pH = 7.4): -0.69119704
• Log P: 1.4245129
• 摩尔折射率: 105.1464 cm^3
• 极化性: 40.921818 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5