3-(5-fluoro-2-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine

• ChemBase编号: 432158
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OC)COC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C23H28FNO4/c1-27-15-18-11-16(6-8-21(18)28-2)13-25-10-4-5-17(14-25)23(26)20-12-19(24)7-9-22(20)29-3/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3
• InChIKey: WIEDCWJHLKYNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763493
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.633812
• LogD (pH = 7.4): 3.2608352
• Log P: 3.6010358
• 摩尔折射率: 111.3556 cm^3
• 极化性: 42.727173 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: 4.24
• LOG S: -3.43
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5