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

• ChemBase编号: 753676
• 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(cc(cc2)OC)OC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-29-19-10-9-16(21(12-19)30-2)13-26-11-5-8-18(14-26)27-15-20(24-25-27)22(28)23-17-6-3-4-7-17/h9-10,12,15,17-18H,3-8,11,13-14H2,1-2H3,(H,23,28)
• InChIKey: LCPAIAKKVOMCJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7040959
• LogD (pH = 7.4): 2.3548899
• Log P: 2.7284381
• 摩尔折射率: 126.104 cm^3
• 极化性: 43.99388 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.65
• LOG S: -4.32
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5