3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 339143
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O/c1-17-4-2-6-19(14-17)24-12-10-23(11-13-24)9-7-20(25)22-16-18-5-3-8-21-15-18/h2-6,8,14-15H,7,9-13,16H2,1H3,(H,22,25)
• InChIKey: YYSFNORDNSDCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.459503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5657164
• LogD (pH = 7.4): 1.2710166
• Log P: 2.080361
• 摩尔折射率: 101.5365 cm^3
• 极化性: 38.670444 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6