1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(naphthalen-1-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 331150
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3c4c(ccc3)cccc4)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C30H37N3O2/c34-28-15-20-33(21-16-28)30(35)22-23-8-10-27(11-9-23)32-18-13-26(14-19-32)31-17-12-25-6-3-5-24-4-1-2-7-29(24)25/h1-11,26,28,31,34H,12-22H2
• InChIKey: LDUOMZASYZECKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(naphthalen-1-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(naphthalen-1-yl)ethyl]amino}piperidin-1-yl)phenyl]ethanone
• 别名: 1-{[4-(4-{[2-(1-naphthyl)ethyl]amino}-1-piperidinyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08528859
• LogD (pH = 7.4): 0.6221561
• Log P: 3.3238764
• 摩尔折射率: 143.1083 cm^3
• 极化性: 56.223206 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 4.42
• LOG S: -5.89
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7