1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 576655
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)O)CCc1ccccc1
• InChI: InChI=1S/C21H22ClNO3/c22-18-13-16(9-11-20(18)25)21(26)23-12-4-7-17(14-23)19(24)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,17,25H,4,7-8,10,12,14H2
• InChIKey: JTRZMINGHCDQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(3-chloro-4-hydroxybenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

Provided by Chembridge

• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.955323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3944235
• LogD (pH = 7.4): 3.8403604
• Log P: 4.40927
• 摩尔折射率: 102.8174 cm^3
• 极化性: 39.325665 Å^3
• 极化表面积: 57.61 Å^2