3-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 430475
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2CCN(Cc3c(O)cccc3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C19H28N2O2/c22-18-6-2-1-5-17(18)15-20-13-9-16(10-14-20)7-8-19(23)21-11-3-4-12-21/h1-2,5-6,16,22H,3-4,7-15H2
• InChIKey: LJPWOMOWSRVHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.317272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0116507
• LogD (pH = 7.4): 0.2588125
• Log P: 1.108958
• 摩尔折射率: 93.2962 cm^3
• 极化性: 36.148205 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5