2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol

• ChemBase编号: 356635
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H22ClNO3/c1-23-18-4-2-3-5-19(18)24-15-8-10-21(11-9-15)13-14-6-7-17(22)16(20)12-14/h2-7,12,15,22H,8-11,13H2,1H3
• InChIKey: HVANPPUCNNNXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.033562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8902893
• LogD (pH = 7.4): 3.331994
• Log P: 3.2906685
• 摩尔折射率: 95.8338 cm^3
• 极化性: 37.44941 Å^3

Provided by Chembridge

• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.21