2-(3-hydroxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 432955
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c21-17-7-3-5-15(11-17)12-18(22)20-10-4-6-16(14-20)13-19-8-1-2-9-19/h3,5,7,11,16,21H,1-2,4,6,8-10,12-14H2
• InChIKey: OWRONWWEJNQPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 3-{2-oxo-2-[3-(1-pyrrolidinylmethyl)-1-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.26527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.542496
• LogD (pH = 7.4): -0.41323015
• Log P: 1.0621713
• 摩尔折射率: 88.6734 cm^3
• 极化性: 34.30594 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: 3.17
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4