{4-[(4-chlorophenyl)methyl]-1-(quinolin-6-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 586652
• 分子式: C23H25ClN2O
• 平均质量: 380.9104
• 单一同位素质量: 380.16554111
• SMILES: N1(Cc2cc3c(nccc3)cc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O/c24-21-6-3-18(4-7-21)15-23(17-27)9-12-26(13-10-23)16-19-5-8-22-20(14-19)2-1-11-25-22/h1-8,11,14,27H,9-10,12-13,15-17H2
• InChIKey: QTBBHNAZFCGHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(quinolin-6-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(quinolin-6-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(6-quinolinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1903797
• LogD (pH = 7.4): 2.7890868
• Log P: 4.4113755
• 摩尔折射率: 110.9632 cm^3
• 极化性: 44.504448 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.47
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5