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

• ChemBase编号: 844029
• 分子式: C24H24N2O
• 平均质量: 356.46016
• 单一同位素质量: 356.1888634
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C24H24N2O/c27-24(20-6-3-13-26(16-20)15-17-4-2-12-25-14-17)22-11-10-19-9-8-18-5-1-7-21(22)23(18)19/h1-2,4-5,7,10-12,14,20H,3,6,8-9,13,15-16H2
• InChIKey: ZASIDJSWGGGYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410816
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7526382
• LogD (pH = 7.4): 3.5184455
• Log P: 4.232821
• 摩尔折射率: 109.2192 cm^3
• 极化性: 43.152306 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.6
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4