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

• ChemBase编号: 648427
• 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(OC)ccc2)OC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-29-20-11-5-7-16(21(20)30-2)13-26-12-6-10-18(14-26)27-15-19(24-25-27)22(28)23-17-8-3-4-9-17/h5,7,11,15,17-18H,3-4,6,8-10,12-14H2,1-2H3,(H,23,28)
• InChIKey: CKUSCTDNBZKABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68241405
• LogD (pH = 7.4): 2.341685
• Log P: 2.7284381
• 摩尔折射率: 126.104 cm^3
• 极化性: 43.99539 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: 2.3
• LOG S: -4.48
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5