N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 758101
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-18-16(20-21(12)2)19-17(23)22-10-5-4-9-15(22)13-7-6-8-14(11-13)24-3/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,19,20,23)
• InChIKey: IYPGSRTZLFFOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.637176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3448882
• LogD (pH = 7.4): 2.344865
• Log P: 2.344889
• 摩尔折射率: 104.7433 cm^3
• 极化性: 34.566235 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3