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

• ChemBase编号: 609950
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)Cl)cc(c1OC)OC
• InChI: InChI=1S/C22H26ClNO4/c1-26-19-11-15(12-20(27-2)22(19)28-3)13-24-10-4-5-17(14-24)21(25)16-6-8-18(23)9-7-16/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3
• InChIKey: DRORMVAPKLXNHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.451553
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1266284
• LogD (pH = 7.4): 3.7240715
• Log P: 4.0289307
• 摩尔折射率: 110.8401 cm^3
• 极化性: 43.087624 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: -3.63
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4