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

• ChemBase编号: 457980
• 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(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H29NO3/c29-14-15-31-23-7-1-4-19(16-23)17-28-13-3-6-22(18-28)27(30)25-12-11-21-10-9-20-5-2-8-24(25)26(20)21/h1-2,4-5,7-8,11-12,16,22,29H,3,6,9-10,13-15,17-18H2
• InChIKey: KEZBBIXDDVKHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(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): 1.9112271
• LogD (pH = 7.4): 3.6843014
• Log P: 4.6027203
• 摩尔折射率: 124.1316 cm^3
• 极化性: 48.989307 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