2-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 530607
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c1(C(=O)C2CN(Cc3cc(OCCO)ccc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H26ClNO4/c1-27-21-8-7-18(23)13-20(21)22(26)17-5-3-9-24(15-17)14-16-4-2-6-19(12-16)28-11-10-25/h2,4,6-8,12-13,17,25H,3,5,9-11,14-15H2,1H3
• InChIKey: AXYPDWMLKORYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: (5-chloro-2-methoxyphenyl){1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.032724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3464867
• LogD (pH = 7.4): 3.0422082
• Log P: 3.4964998
• 摩尔折射率: 110.6692 cm^3
• 极化性: 43.022945 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.73
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7