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

• ChemBase编号: 830240
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClNO3/c1-26-15-19-12-16(5-10-21(19)27-2)13-24-11-3-4-18(14-24)22(25)17-6-8-20(23)9-7-17/h5-10,12,18H,3-4,11,13-15H2,1-2H3
• InChIKey: XDKSISNSWMGLSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.451553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9322648
• LogD (pH = 7.4): 3.6655662
• Log P: 4.22005
• 摩尔折射率: 109.4808 cm^3
• 极化性: 42.411255 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.78
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5