N-cyclopropyl-1-(2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 319191
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(c(cc2)OC)C)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H33N5O3/c1-16-21(30-2)10-7-17(22(16)31-3)14-27-12-5-4-6-19(27)11-13-28-15-20(25-26-28)23(29)24-18-8-9-18/h7,10,15,18-19H,4-6,8-9,11-14H2,1-3H3,(H,24,29)
• InChIKey: VCLQAWRPGWRFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{2-[1-(2,4-dimethoxy-3-methylbenzyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08357688
• LogD (pH = 7.4): 1.6514913
• Log P: 2.8572507
• 摩尔折射率: 131.4096 cm^3
• 极化性: 45.75757 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7