1-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase编号: 602097
• 分子式: C20H25ClN2O
• 平均质量: 344.8783
• 单一同位素质量: 344.16554111
• SMILES: N1(Cc2c(Cl)cncc2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccncc1Cl)CCc1ccccc1
• InChI: InChI=1S/C20H25ClN2O/c21-19-14-22-11-8-18(19)15-23-12-9-17(10-13-23)20(24)7-6-16-4-2-1-3-5-16/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15H2
• InChIKey: INTDNNWBTSKXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6299961
• LogD (pH = 7.4): 3.2570078
• Log P: 3.5971453
• 摩尔折射率: 99.4297 cm^3
• 极化性: 38.821533 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.57
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6