2-(4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 537548
• 分子式: C27H29NO3
• 平均质量: 415.52406
• 单一同位素质量: 415.21474379
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H29NO3/c29-15-16-31-23-11-6-19(7-12-23)17-28-14-2-4-22(18-28)27(30)25-13-10-21-9-8-20-3-1-5-24(25)26(20)21/h1,3,5-7,10-13,22,29H,2,4,8-9,14-18H2
• InChIKey: OIYLVXBOQNCOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.081344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8970983
• LogD (pH = 7.4): 3.669531
• Log P: 4.6027203
• 摩尔折射率: 124.1316 cm^3
• 极化性: 48.989273 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7