3-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol

• ChemBase编号: 431659
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C21H32N2O3/c1-22(2)15-20(25)11-6-14-23(16-20)19(24)21(12-4-5-13-21)17-7-9-18(26-3)10-8-17/h7-10,25H,4-6,11-16H2,1-3H3
• InChIKey: OJZPJOUGQKMBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86101973
• LogD (pH = 7.4): 0.735962
• Log P: 2.3360202
• 摩尔折射率: 103.3319 cm^3
• 极化性: 40.520298 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5