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

• ChemBase编号: 827116
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)(C(c1ccncc1)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C22H30N4O/c1-18-5-4-6-21(17-18)26-15-13-25(14-16-26)12-9-22(27)24(3)19(2)20-7-10-23-11-8-20/h4-8,10-11,17,19H,9,12-16H2,1-3H3
• InChIKey: ZPFKPDDTEUVVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04250067
• LogD (pH = 7.4): 1.9162081
• Log P: 2.7206118
• 摩尔折射率: 110.852 cm^3
• 极化性: 42.358177 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.24
• LOG S: -2.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6