3-(3-chlorobenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 423067
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)C(=O)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C22H26ClNO4/c1-26-19-12-21(28-3)20(27-2)11-17(19)14-24-9-5-7-16(13-24)22(25)15-6-4-8-18(23)10-15/h4,6,8,10-12,16H,5,7,9,13-14H2,1-3H3
• InChIKey: VRWKWXDVBKRFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: (3-chlorophenyl)[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.344635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3067005
• LogD (pH = 7.4): 3.8082538
• Log P: 4.0289307
• 摩尔折射率: 110.8401 cm^3
• 极化性: 43.08298 Å^3
• 极化表面积: 48.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.59
• 极化表面积: 48.0 Å^2