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

• ChemBase编号: 317348
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2ccc(cc2)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H31N5O3/c1-31-20-10-5-17(6-11-20)7-12-22(29)28-14-3-2-4-19(28)13-15-27-16-21(25-26-27)23(30)24-18-8-9-18/h5-6,10-11,16,18-19H,2-4,7-9,12-15H2,1H3,(H,24,30)
• InChIKey: ZFSMVBVEXQIRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2828295
• LogD (pH = 7.4): 2.2828164
• Log P: 2.2828302
• 摩尔折射率: 128.8867 cm^3
• 极化性: 44.93002 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.75
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8