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

• ChemBase编号: 602465
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nnn(c1)C1CN(Cc2cc(Cl)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)Cl)CC
• InChI: InChI=1S/C19H26ClN5O/c1-3-24(4-2)19(26)18-14-25(22-21-18)17-9-6-10-23(13-17)12-15-7-5-8-16(20)11-15/h5,7-8,11,14,17H,3-4,6,9-10,12-13H2,1-2H3
• InChIKey: BDSZQTRYUFOPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-chlorobenzyl)-3-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2138199
• LogD (pH = 7.4): 2.8615253
• Log P: 3.2304156
• 摩尔折射率: 115.9631 cm^3
• 极化性: 39.703598 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.41
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4