1-cyclopropanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide

• ChemBase编号: 711195
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(C(=O)NC(Cc2ccc(N(C)C)cc2)C)CC1)C1CC1
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N3O2/c1-15(14-16-4-8-19(9-5-16)23(2)3)22-20(25)17-10-12-24(13-11-17)21(26)18-6-7-18/h4-5,8-9,15,17-18H,6-7,10-14H2,1-3H3,(H,22,25)
• InChIKey: MBXVYEPDXJTHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.89413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.12355
• LogD (pH = 7.4): 2.2230294
• Log P: 2.2244573
• 摩尔折射率: 104.9743 cm^3
• 极化性: 40.048225 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6