N-cyclopropyl-1-{1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674871
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(c(cc2)OC)OC)C)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H31N5O3/c1-15(12-16-4-7-20(29-2)21(13-16)30-3)26-10-8-18(9-11-26)27-14-19(24-25-27)22(28)23-17-5-6-17/h4,7,13-15,17-18H,5-6,8-12H2,1-3H3,(H,23,28)
• InChIKey: AZITWUYRKYAMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{1-[2-(3,4-dimethoxyphenyl)-1-methylethyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96031
• LogD (pH = 7.4): 0.7352393
• Log P: 2.0871341
• 摩尔折射率: 126.2966 cm^3
• 极化性: 43.922062 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.86
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6