3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one

• ChemBase编号: 472274
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FNO4/c24-19-3-1-2-18(12-19)14-23(15-26)8-10-25(11-9-23)22(27)7-5-17-4-6-20-21(13-17)29-16-28-20/h1-4,6,12-13,26H,5,7-11,14-16H2
• InChIKey: IVIZQWKZRJKQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• 别名: [1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(3-fluorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1969414
• LogD (pH = 7.4): 3.1969416
• Log P: 3.1969416
• 摩尔折射率: 107.2019 cm^3
• 极化性: 41.502033 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6