3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine

• ChemBase编号: 483428
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)COC)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H28FNO4/c1-27-15-19-11-16(6-8-21(19)28-2)13-25-10-4-5-18(14-25)23(26)17-7-9-22(29-3)20(24)12-17/h6-9,11-12,18H,4-5,10,13-15H2,1-3H3
• InChIKey: HNOOJNWCSHIPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.454533
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4338748
• LogD (pH = 7.4): 3.1349354
• Log P: 3.6010358
• 摩尔折射率: 111.3556 cm^3
• 极化性: 42.72509 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.32
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5