2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 723261
• 分子式: C22H28ClFN2O
• 平均质量: 390.9219232
• 单一同位素质量: 390.18741943
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2cc(c(cc2)O)Cl)C)CC1
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)O)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H28ClFN2O/c1-25(16-19-5-6-22(27)21(23)14-19)15-18-8-11-26(12-9-18)10-7-17-3-2-4-20(24)13-17/h2-6,13-14,18,27H,7-12,15-16H2,1H3
• InChIKey: YICJAVXJQDPFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 2-chloro-4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.5060945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3132347
• LogD (pH = 7.4): 1.8309902
• Log P: 3.3458643
• 摩尔折射率: 111.2395 cm^3
• 极化性: 42.7174 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.14
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7