N,N-diethyl-1-{[1-(quinolin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332476
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(nnn(c1)CC1CN(Cc2cc3c(nccc3)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C23H30N6O/c1-3-28(4-2)23(30)22-17-29(26-25-22)16-19-7-6-12-27(15-19)14-18-9-10-21-20(13-18)8-5-11-24-21/h5,8-11,13,17,19H,3-4,6-7,12,14-16H2,1-2H3
• InChIKey: WIJFAFFROAGZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(quinolin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(quinolin-6-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(6-quinolinylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39293408
• LogD (pH = 7.4): 1.2053531
• Log P: 2.8287802
• 摩尔折射率: 130.0196 cm^3
• 极化性: 46.287422 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5