2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 340493
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H24N2O2/c1-13-5-6-14(11-16(13)20)17(21)19-10-7-15(12-19)18-8-3-2-4-9-18/h5-6,11,15,20H,2-4,7-10,12H2,1H3
• InChIKey: ALQMTAVBUPYVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 2-methyl-5-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 9.319465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65511745
• LogD (pH = 7.4): 1.0680971
• Log P: 1.9326512
• 摩尔折射率: 84.6796 cm^3
• 极化性: 32.17042 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2