[2-(propan-2-yloxy)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 790720
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: C(=O)(C1CN(Cc2cc(c(OC(C)C)cc2)CO)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H35NO4/c1-18(2)30-24-9-5-7-21(14-24)26(29)22-8-6-12-27(16-22)15-20-10-11-25(31-19(3)4)23(13-20)17-28/h5,7,9-11,13-14,18-19,22,28H,6,8,12,15-17H2,1-4H3
• InChIKey: IEGZOVGJSYYZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(propan-2-yloxy)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: (2-isopropoxy-5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: {1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 14.662599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0869653
• LogD (pH = 7.4): 3.8172905
• Log P: 4.3619733
• 摩尔折射率: 124.7228 cm^3
• 极化性: 48.51961 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.74
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7