1-(2-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 608320
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H33N5O4/c1-16(2)24-23(30)19-15-27(26-25-19)12-10-18-7-5-6-11-28(18)22(29)14-17-8-9-20(31-3)21(13-17)32-4/h8-9,13,15-16,18H,5-7,10-12,14H2,1-4H3,(H,24,30)
• InChIKey: UKPKMMIMKUJZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.850226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9884083
• LogD (pH = 7.4): 1.9883951
• Log P: 1.9884088
• 摩尔折射率: 132.7051 cm^3
• 极化性: 46.350857 Å^3

Provided by Chembridge

• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.26