N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 465769
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n(nc1C)CCNC(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H25N5O/c1-13-21-14(2)23(22-13)10-9-20-18(24)16-6-3-5-15(11-16)17-7-4-8-19-12-17/h3,5-6,11,17,19H,4,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: YWAXQJLGQFHMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.991662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0030015
• LogD (pH = 7.4): -1.1604329
• Log P: 1.3326912
• 摩尔折射率: 106.6087 cm^3
• 极化性: 35.813984 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.38
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5