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

• ChemBase编号: 382014
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-29-20-12-15(6-7-19(20)27)13-25-10-8-17(9-11-25)26-14-18(23-24-26)21(28)22-16-4-2-3-5-16/h6-7,12,14,16-17,27H,2-5,8-11,13H2,1H3,(H,22,28)
• InChIKey: VNSMZMWSUAWLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.929196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32496116
• LogD (pH = 7.4): 1.4357682
• Log P: 2.0358002
• 摩尔折射率: 121.8425 cm^3
• 极化性: 42.088364 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.36
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5