3-(3-chlorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 625606
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c1(c(c(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO4/c1-26-19-10-9-17(21(27-2)22(19)28-3)14-24-11-5-7-16(13-24)20(25)15-6-4-8-18(23)12-15/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: RBXRLRMDXYQTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: (3-chlorophenyl)[1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.344635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2755547
• LogD (pH = 7.4): 3.7951114
• Log P: 4.0289307
• 摩尔折射率: 110.8401 cm^3
• 极化性: 43.085373 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4