1-methyl-4-phenyl-3-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 381244
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nn(c1=O)C)C1CN(CC2CCNCC2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O/c1-23-20(26)25(18-7-3-2-4-8-18)19(22-23)17-6-5-13-24(15-17)14-16-9-11-21-12-10-16/h2-4,7-8,16-17,21H,5-6,9-15H2,1H3
• InChIKey: FZHIEMGQWQJEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9369535
• LogD (pH = 7.4): -1.7619915
• Log P: 2.2923443
• 摩尔折射率: 103.2833 cm^3
• 极化性: 40.03184 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4