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

• ChemBase编号: 500297
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(OC)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccccc1OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)19-16-27(24-23-19)15-17-9-8-12-26(14-17)21(28)13-18-10-6-7-11-20(18)30-3/h6-7,10-11,16-17H,4-5,8-9,12-15H2,1-3H3
• InChIKey: XOARDHQNCKVZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-methoxyphenyl)acetyl]-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): 1.850215
• LogD (pH = 7.4): 1.8502152
• Log P: 1.8502152
• 摩尔折射率: 126.942 cm^3
• 极化性: 43.813614 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.43
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5