N-cyclopropyl-1-(2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 773598
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OC)ccc2)O)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-7-4-5-15(20(19)27)13-25-11-3-2-6-17(25)10-12-26-14-18(23-24-26)21(28)22-16-8-9-16/h4-5,7,14,16-17,27H,2-3,6,8-13H2,1H3,(H,22,28)
• InChIKey: HZHMUOGGNVYXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{2-[1-(2-hydroxy-3-methoxybenzyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.432432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1175418
• LogD (pH = 7.4): 0.2973083
• Log P: 1.2326651
• 摩尔折射率: 121.8861 cm^3
• 极化性: 42.088737 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 1.65
• LOG S: -3.46
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7