1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethan-1-one

• ChemBase编号: 776527
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(CC1N(CCC1)C)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: CN1CCCC1CC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H26N2O2/c1-19-9-3-5-16(19)13-18(22)20-10-7-14(8-11-20)15-4-2-6-17(21)12-15/h2,4,6,12,14,16,21H,3,5,7-11,13H2,1H3
• InChIKey: BKCVUOYCFAWLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethanone
• 别名: 3-{1-[(1-methylpyrrolidin-2-yl)acetyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.154333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.387924
• LogD (pH = 7.4): -0.054397378
• Log P: 1.2786988
• 摩尔折射率: 88.3654 cm^3
• 极化性: 34.30672 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3