N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 530662
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(C(=O)N(CC2CN(c3ccccc3)CC2)C)CC1)N(C)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)N(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-22(2)21(27)24-13-10-18(11-14-24)20(26)23(3)15-17-9-12-25(16-17)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: AHDBCKPBMKTOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1,N4-trimethyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~,N~4~-trimethyl-N~4~-[(1-phenyl-3-pyrrolidinyl)methyl]-1,4-piperidinedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0683869
• LogD (pH = 7.4): 1.2176284
• Log P: 1.2199057
• 摩尔折射率: 108.7947 cm^3
• 极化性: 41.188866 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.22
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4