1-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 441995
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(=O)N2CC(CN3CCCC3)(O)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-17-5-7-18(8-6-17)21(10-11-21)19(24)23-14-4-9-20(25,16-23)15-22-12-2-3-13-22/h5-8,25H,2-4,9-16H2,1H3
• InChIKey: MJUPUCOABGOCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8108085
• LogD (pH = 7.4): 0.5995455
• Log P: 2.523773
• 摩尔折射率: 100.2489 cm^3
• 极化性: 39.041164 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4