[1-(2,4-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 594477
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1OC)OC)Cc1ccccc1C
• InChI: InChI=1S/C23H29NO4/c1-17-7-4-5-8-18(17)14-23(16-25)11-6-12-24(15-23)22(26)20-10-9-19(27-2)13-21(20)28-3/h4-5,7-10,13,25H,6,11-12,14-16H2,1-3H3
• InChIKey: XOGVVRGZEXYWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,4-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,4-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,4-dimethoxybenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.360258
• LogD (pH = 7.4): 3.3602583
• Log P: 3.3602583
• 摩尔折射率: 110.3798 cm^3
• 极化性: 42.335346 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4