(5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 835264
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25NO3/c26-15-20-10-9-19(28-20)14-25-12-2-4-18(13-25)24(27)22-11-8-17-7-6-16-3-1-5-21(22)23(16)17/h1,3,5,8-11,18,26H,2,4,6-7,12-15H2
• InChIKey: KZAGGPABTHHEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 13.725113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3040867
• LogD (pH = 7.4): 3.0521357
• Log P: 3.6633914
• 摩尔折射率: 110.4604 cm^3
• 极化性: 43.302986 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.14
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5