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

• ChemBase编号: 404318
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc(CC2CCNCC2)ccc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O/c1-15-23-16(2)25(24-15)12-4-9-22-20(26)19-6-3-5-18(14-19)13-17-7-10-21-11-8-17/h3,5-6,14,17,21H,4,7-13H2,1-2H3,(H,22,26)
• InChIKey: WWDROIPZENUFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0545845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6030732
• LogD (pH = 7.4): -1.0608897
• Log P: 1.7530161
• 摩尔折射率: 116.1521 cm^3
• 极化性: 39.49709 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.09
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7