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

• ChemBase编号: 332120
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1(nnn(c1)CC1CN(C2CCN(CC2)CCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H38N6O/c1-4-11-24-13-9-19(10-14-24)26-12-7-8-18(15-26)16-27-17-20(22-23-27)21(28)25(5-2)6-3/h17-19H,4-16H2,1-3H3
• InChIKey: KKZZCTJUIQIPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(1-propylpiperidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(1-propylpiperidin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[(1'-propyl-1,4'-bipiperidin-3-yl)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): -3.7534263
• LogD (pH = 7.4): -1.3208462
• Log P: 1.8527888
• 摩尔折射率: 126.2094 cm^3
• 极化性: 43.7668 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.99
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4