2-(4-chloro-2-methylphenoxy)-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 373674
• 分子式: C23H26ClNO5
• 平均质量: 431.90924
• 单一同位素质量: 431.14995062
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C23H26ClNO5/c1-15-11-18(24)7-9-19(15)30-14-22(26)25-10-4-5-17(13-25)23(27)16-6-8-20(28-2)21(12-16)29-3/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3
• InChIKey: YSPDEWQBTFUJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(4-chloro-2-methylphenoxy)acetyl]-3-piperidinyl}(3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.20271
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.719348
• LogD (pH = 7.4): 3.719348
• Log P: 3.719348
• 摩尔折射率: 115.0388 cm^3
• 极化性: 44.555553 Å^3
• 极化表面积: 65.07 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: 4.75
• LOG S: -4.07
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5