1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 754834
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H27NO4/c1-15-10-19(11-16(2)22(15)26-3)21(25)17-7-5-9-24(12-17)13-18-6-4-8-20-23(18)28-14-27-20/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3
• InChIKey: FLRQJZRKQGFKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731802
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.323291
• LogD (pH = 7.4): 3.9904928
• Log P: 4.3903046
• 摩尔折射率: 108.9582 cm^3
• 极化性: 42.16958 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.46
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4