N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 391156
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O3/c1-24-11-13-25(14-12-24)22(28)26-10-4-6-18(17-26)8-9-21(27)23-16-19-5-3-7-20(15-19)29-2/h3,5,7,15,18H,4,6,8-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: RRZKABANVMYQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.468379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26574677
• LogD (pH = 7.4): 1.0269804
• Log P: 1.1457598
• 摩尔折射率: 114.0552 cm^3
• 极化性: 44.092674 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6