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

• ChemBase编号: 317801
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O4/c1-30-20-11-10-16(21(31-2)22(20)32-3)13-27-12-6-9-18(14-27)28-15-19(25-26-28)23(29)24-17-7-4-5-8-17/h10-11,15,17-18H,4-9,12-14H2,1-3H3,(H,24,29)
• InChIKey: WFUVYVMNRCAFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.78305775
• LogD (pH = 7.4): 2.3217711
• Log P: 2.570767
• 摩尔折射率: 132.5672 cm^3
• 极化性: 46.531876 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.57
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5