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

• ChemBase编号: 549002
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-21-12-16(9-10-20(21)28)13-26-11-5-8-18(14-26)27-15-19(24-25-27)22(29)23-17-6-3-4-7-17/h9-10,12,15,17-18,28H,2-8,11,13-14H2,1H3,(H,23,29)
• InChIKey: YWIQDUBJLVYMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.91361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7594084
• LogD (pH = 7.4): 2.462927
• Log P: 2.939352
• 摩尔折射率: 126.3703 cm^3
• 极化性: 43.924633 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: -4.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5