N3-(3-methoxypropyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 668041
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccc(cc2)C)CCCOC)CCC1)N(C)C
• Canonical SMILES: COCCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H33N3O3/c1-17-8-10-18(11-9-17)15-23(13-6-14-27-4)20(25)19-7-5-12-24(16-19)21(26)22(2)3/h8-11,19H,5-7,12-16H2,1-4H3
• InChIKey: RRQUMRCTTAPWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-methoxypropyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(3-methoxypropyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-(3-methoxypropyl)-N~1~,N~1~-dimethyl-N~3~-(4-methylbenzyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6511762
• LogD (pH = 7.4): 1.6511768
• Log P: 1.6511768
• 摩尔折射率: 108.1356 cm^3
• 极化性: 41.390446 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7