5-methyl-1-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one

• ChemBase编号: 660685
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-22(20-8-4-3-5-9-20)13-10-21(27)25(18-22)19-23(11-6-7-12-23)26-16-14-24(2)15-17-26/h3-5,8-9H,6-7,10-19H2,1-2H3
• InChIKey: GDTAWBYXMHFTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20902991
• LogD (pH = 7.4): 1.9558716
• Log P: 3.1096478
• 摩尔折射率: 111.0923 cm^3
• 极化性: 43.731186 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4