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

• ChemBase编号: 643390
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)OC(C)C)cc(c1O)Cl
• InChI: InChI=1S/C23H28ClNO4/c1-15(2)29-19-8-4-6-17(12-19)22(26)18-7-5-9-25(14-18)13-16-10-20(24)23(27)21(11-16)28-3/h4,6,8,10-12,15,18,27H,5,7,9,13-14H2,1-3H3
• InChIKey: OVBISOLVANUAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 8.493455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1583962
• LogD (pH = 7.4): 4.479136
• Log P: 4.4919534
• 摩尔折射率: 115.5252 cm^3
• 极化性: 44.873768 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 4.98
• LOG S: -4.41
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5