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

• ChemBase编号: 737643
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CC1CN(Cc2nc(ccc2)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C20H30N6O/c1-4-25(5-2)20(27)19-15-26(23-22-19)13-17-9-7-11-24(12-17)14-18-10-6-8-16(3)21-18/h6,8,10,15,17H,4-5,7,9,11-14H2,1-3H3
• InChIKey: XGGOVXNSEIFBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(6-methyl-2-pyridinyl)methyl]-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): -0.5798003
• LogD (pH = 7.4): 1.1430795
• Log P: 1.666295
• 摩尔折射率: 118.0107 cm^3
• 极化性: 40.538372 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: 2.58
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5