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

• ChemBase编号: 375847
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)O)Cl)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H27ClN2O2/c20-17-13-16(3-5-18(17)23)14-21-11-7-15(8-12-21)4-6-19(24)22-9-1-2-10-22/h3,5,13,15,23H,1-2,4,6-12,14H2
• InChIKey: WUEFPYYCLXYRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.670541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44930828
• LogD (pH = 7.4): 2.1030958
• Log P: 2.2962904
• 摩尔折射率: 98.101 cm^3
• 极化性: 38.03214 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: 2.43
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5