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

• ChemBase编号: 463702
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C23H28ClNO4/c1-15-12-18(24)8-9-19(15)21(26)16-6-5-11-25(13-16)14-17-7-10-20(27-2)23(29-4)22(17)28-3/h7-10,12,16H,5-6,11,13-14H2,1-4H3
• InChIKey: DUQBZXDLTJIMBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.55688
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7677224
• LogD (pH = 7.4): 4.2992306
• Log P: 4.542352
• 摩尔折射率: 115.8813 cm^3
• 极化性: 44.85158 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: 4.72
• LOG S: -4.02
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4