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

• ChemBase编号: 823788
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCc2cc(OC)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C23H33N5O3/c1-4-26(5-2)23(30)21-17-28(25-24-21)16-19-9-7-13-27(15-19)22(29)12-11-18-8-6-10-20(14-18)31-3/h6,8,10,14,17,19H,4-5,7,9,11-13,15-16H2,1-3H3
• InChIKey: XUUPCUXDYLAEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2947836
• LogD (pH = 7.4): 2.2947838
• Log P: 2.2947838
• 摩尔折射率: 131.543 cm^3
• 极化性: 45.651516 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.4
• LOG S: -3.63
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6