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

• ChemBase编号: 335920
• 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(NC(c4c5c(ccc4)cccc5)C)CC3)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C30H37N3O2/c1-22(28-8-4-6-24-5-2-3-7-29(24)28)31-25-13-17-32(18-14-25)26-11-9-23(10-12-26)21-30(35)33-19-15-27(34)16-20-33/h2-12,22,25,27,31,34H,13-21H2,1H3
• InChIKey: UEPDPMGAXUFGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21791343
• LogD (pH = 7.4): 0.8513103
• Log P: 3.45179
• 摩尔折射率: 142.7721 cm^3
• 极化性: 56.301132 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 4.66
• LOG S: -5.8
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6