N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 531167
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C21H31N5O3/c1-15-16(2)20(29-4)8-7-17(15)12-25-9-5-6-18(13-25)26-14-19(22-23-26)21(28)24(3)10-11-27/h7-8,14,18,27H,5-6,9-13H2,1-4H3
• InChIKey: UUCAHNPQVBRKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69212306
• LogD (pH = 7.4): 1.0738087
• Log P: 2.0918245
• 摩尔折射率: 124.499 cm^3
• 极化性: 42.67335 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6