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

• ChemBase编号: 326261
• 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)Cc2cc(OC)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1cccc(c1)OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-25(5-2)22(29)20-16-27(24-23-20)15-18-9-7-11-26(14-18)21(28)13-17-8-6-10-19(12-17)30-3/h6,8,10,12,16,18H,4-5,7,9,11,13-15H2,1-3H3
• InChIKey: SYNDERGOPGSSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(3-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: 43.813446 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: -3.25
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5