2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 529169
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(CN2CCCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-14-16(5-4-6-17(14)21)18(22)20-11-7-15(8-12-20)13-19-9-2-3-10-19/h4-6,15,21H,2-3,7-13H2,1H3
• InChIKey: XNAZJGPLKUTCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• 别名: 2-methyl-3-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenol

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.229722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.093132
• LogD (pH = 7.4): -0.25972387
• Log P: 1.2891545
• 摩尔折射率: 89.762 cm^3
• 极化性: 34.01312 Å^3
• 极化表面积: 43.78 Å^2