2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 863545
• 分子式: C22H28ClNO3
• 平均质量: 389.91562
• 单一同位素质量: 389.17577144
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClNO3/c23-20-6-1-4-18(12-20)14-22(17-26)8-3-9-24(16-22)15-19-5-2-7-21(13-19)27-11-10-25/h1-2,4-7,12-13,25-26H,3,8-11,14-17H2
• InChIKey: KTKIQRHALVZUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(3-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.779773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.554429
• LogD (pH = 7.4): 2.2670498
• Log P: 3.5618553
• 摩尔折射率: 109.6434 cm^3
• 极化性: 42.83032 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: -3.4
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8