1-[(2-methylphenyl)methyl]-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459174
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-19-8-5-6-11-21(19)17-29-18-23(26-27-29)24(30)25-13-15-28-14-7-12-22(16-28)20-9-3-2-4-10-20/h2-6,8-11,18,22H,7,12-17H2,1H3,(H,25,30)
• InChIKey: VGJYJOVZSKQUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.542829
• LogD (pH = 7.4): 3.3138227
• Log P: 4.0860786
• 摩尔折射率: 131.303 cm^3
• 极化性: 45.42904 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7