{3-[(3-chlorophenyl)methyl]-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 560653
• 分子式: C22H28ClNO3
• 平均质量: 389.91562
• 单一同位素质量: 389.17577144
• SMILES: c1(CN2CC(Cc3cc(Cl)ccc3)(CO)CCC2)c(OC)cccc1OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(OC)cccc1OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClNO3/c1-26-20-8-4-9-21(27-2)19(20)14-24-11-5-10-22(15-24,16-25)13-17-6-3-7-18(23)12-17/h3-4,6-9,12,25H,5,10-11,13-16H2,1-2H3
• InChIKey: UDHNPVOFWHDYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(2,6-dimethoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5667574
• LogD (pH = 7.4): 3.3366652
• Log P: 4.094286
• 摩尔折射率: 109.8143 cm^3
• 极化性: 42.887096 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.67
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5