2-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 374450
• 分子式: C22H28ClNO3
• 平均质量: 389.91562
• 单一同位素质量: 389.17577144
• SMILES: N1(Cc2ccc(cc2)OCCO)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClNO3/c23-20-5-1-18(2-6-20)15-22(17-26)9-11-24(12-10-22)16-19-3-7-21(8-4-19)27-14-13-25/h1-8,25-26H,9-17H2
• InChIKey: IOGVCGOFLJUUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(4-{[4-(4-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.79752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38993874
• LogD (pH = 7.4): 2.0991483
• Log P: 3.405948
• 摩尔折射率: 109.7974 cm^3
• 极化性: 42.82758 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.5
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8