{4-[(3-fluorophenyl)methyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 745172
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O/c23-19-5-3-4-17(12-19)13-22(16-26)8-10-25(11-9-22)15-18-14-24-21-7-2-1-6-20(18)21/h1-7,12,14,24,26H,8-11,13,15-16H2
• InChIKey: CBSCLPCXXUXLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(1H-indol-3-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.54700834
• LogD (pH = 7.4): 1.9374079
• Log P: 3.8911402
• 摩尔折射率: 103.54 cm^3
• 极化性: 40.866127 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.040962

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.77
• LOG S: -3.81
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5