3-cyclopentyl-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}propan-1-one

• ChemBase编号: 360729
• 分子式: C21H30FNO2
• 平均质量: 347.4668032
• 单一同位素质量: 347.22605743
• SMILES: N1(C(=O)CCC2CCCC2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FNO2/c22-19-9-6-18(7-10-19)14-21(16-24)12-3-13-23(15-21)20(25)11-8-17-4-1-2-5-17/h6-7,9-10,17,24H,1-5,8,11-16H2
• InChIKey: GZBHWOYYSAVULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}propan-1-one
• 别名: [1-(3-cyclopentylpropanoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.059632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7528095
• LogD (pH = 7.4): 3.7528107
• Log P: 3.7528107
• 摩尔折射率: 97.7354 cm^3
• 极化性: 37.973972 Å^3

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.35