1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 333110
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H29NO4/c1-16-21(27-3)11-10-19(23(16)28-4)15-24-12-6-8-18(14-24)22(25)17-7-5-9-20(13-17)26-2/h5,7,9-11,13,18H,6,8,12,14-15H2,1-4H3
• InChIKey: UBKUETDDEWXNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• 别名: [1-(2,4-dimethoxy-3-methylbenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349636
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8049234
• LogD (pH = 7.4): 3.4952865
• Log P: 3.9383073
• 摩尔折射率: 111.0765 cm^3
• 极化性: 42.978527 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: 4.86
• LOG S: -3.17
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4