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

• ChemBase编号: 645211
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2nc(sc2)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1csc(n1)C)CC
• InChI: InChI=1S/C18H26N6O2S/c1-4-22(5-2)17(25)15-11-24(21-20-15)10-14-7-6-8-23(9-14)18(26)16-12-27-13(3)19-16/h11-12,14H,4-10H2,1-3H3
• InChIKey: IREGYVGOMQHISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.1954259
• LogD (pH = 7.4): 1.1954288
• Log P: 1.195429
• 摩尔折射率: 115.7045 cm^3
• 极化性: 38.86614 Å^3
• 极化表面积: 84.22 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: 1.42
• LOG S: -3.21
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4