1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 557267
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(OC)cccc2OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1c(OC)cccc1OC)CC
• InChI: InChI=1S/C21H29N5O4/c1-5-24(6-2)20(27)16-14-26(23-22-16)15-10-12-25(13-11-15)21(28)19-17(29-3)8-7-9-18(19)30-4/h7-9,14-15H,5-6,10-13H2,1-4H3
• InChIKey: VIGPNKGSWRKXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,6-dimethoxybenzoyl)-4-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2102209
• LogD (pH = 7.4): 1.210221
• Log P: 1.210221
• 摩尔折射率: 124.6346 cm^3
• 极化性: 42.477516 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.34
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3