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

• ChemBase编号: 555513
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-20-11-5-7-16(21(20)28)13-26-12-6-10-18(14-26)27-15-19(24-25-27)22(29)23-17-8-3-4-9-17/h5,7,11,15,17-18,28H,2-4,6,8-10,12-14H2,1H3,(H,23,29)
• InChIKey: OFRCYRASNSIPOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06806391
• LogD (pH = 7.4): 1.8049161
• Log P: 2.5570421
• 摩尔折射率: 126.3703 cm^3
• 极化性: 43.924862 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 2.35
• LOG S: -4.82
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5