[1-(3-chloro-2-fluorobenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 664498
• 分子式: C17H21ClFNO2
• 平均质量: 325.8055432
• 单一同位素质量: 325.12448482
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1F)Cl)CC1CC1
• InChI: InChI=1S/C17H21ClFNO2/c18-14-4-1-3-13(15(14)19)16(22)20-8-2-7-17(10-20,11-21)9-12-5-6-12/h1,3-4,12,21H,2,5-11H2
• InChIKey: ZWIDZNNWAXBAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chloro-2-fluorobenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-chloro-2-fluorobenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• 别名: [1-(3-chloro-2-fluorobenzoyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.042984
• LogD (pH = 7.4): 3.042984
• Log P: 3.042984
• 摩尔折射率: 84.6858 cm^3
• 极化性: 32.353474 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4