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

• ChemBase编号: 565761
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C22H28N6O/c1-3-27(4-2)22(29)21-16-28(25-24-21)18-10-13-26(14-11-18)15-17-9-12-23-20-8-6-5-7-19(17)20/h5-9,12,16,18H,3-4,10-11,13-15H2,1-2H3
• InChIKey: JOVIXLCTHIGHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(4-quinolinylmethyl)-4-piperidinyl]-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): -0.8020984
• LogD (pH = 7.4): 0.8502314
• Log P: 2.3266225
• 摩尔折射率: 125.3004 cm^3
• 极化性: 44.444218 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.99
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4