N1,N1,N4-trimethyl-N4-(quinolin-5-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 679134
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2c3c(nccc3)ccc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)20(26)24-12-9-15(10-13-24)19(25)23(3)14-16-6-4-8-18-17(16)7-5-11-21-18/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: PALFEROWNINOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1,N4-trimethyl-N4-(quinolin-5-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1,N4-trimethyl-N4-(quinolin-5-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~,N~4~-trimethyl-N~4~-(5-quinolinylmethyl)-1,4-piperidinedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1084329
• LogD (pH = 7.4): 1.1262854
• Log P: 1.1265184
• 摩尔折射率: 101.2608 cm^3
• 极化性: 40.02059 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3