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

• ChemBase编号: 594264
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OCC)CO)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C25H33NO4/c1-4-29-24-11-10-19(13-22(24)17-27)15-26-12-6-8-21(16-26)25(28)20-7-5-9-23(14-20)30-18(2)3/h5,7,9-11,13-14,18,21,27H,4,6,8,12,15-17H2,1-3H3
• InChIKey: KWHKUJDDKIUUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6683252
• LogD (pH = 7.4): 3.3991385
• Log P: 3.9453983
• 摩尔折射率: 120.304 cm^3
• 极化性: 46.67646 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: 4.6
• LOG S: -4.5
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6