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

• ChemBase编号: 761612
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)22-21(28)19-14-26(24-23-19)17-7-5-11-25(13-17)20(27)10-9-16-6-4-8-18(12-16)29-3/h4,6,8,12,14-15,17H,5,7,9-11,13H2,1-3H3,(H,22,28)
• InChIKey: ZYQZCVODRQFSLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.841036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.08612
• LogD (pH = 7.4): 2.0861063
• Log P: 2.0861204
• 摩尔折射率: 121.3765 cm^3
• 极化性: 41.97839 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.72
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5