2-(2-hydroxyphenyl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 383886
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)Cc1c(O)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)Cc1ccccc1O
• InChI: InChI=1S/C19H28N2O2/c1-15(20-10-4-5-11-20)16-8-12-21(13-9-16)19(23)14-17-6-2-3-7-18(17)22/h2-3,6-7,15-16,22H,4-5,8-14H2,1H3
• InChIKey: HXNSFDAITYITAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.260101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2219847
• LogD (pH = 7.4): -0.541993
• Log P: 1.0667762
• 摩尔折射率: 93.191 cm^3
• 极化性: 36.14907 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: 2.36
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4