2-chloro-6-methoxy-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 507771
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)Cl)O
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C21H24ClNO4/c1-26-17-7-3-5-15(11-17)20(24)16-6-4-8-23(13-16)12-14-9-18(22)21(25)19(10-14)27-2/h3,5,7,9-11,16,25H,4,6,8,12-13H2,1-2H3
• InChIKey: KSSGITGIGIOJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.493521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3832247
• LogD (pH = 7.4): 3.7052298
• Log P: 3.7184029
• 摩尔折射率: 106.3578 cm^3
• 极化性: 41.196472 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4