1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 850548
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1cccnc1
• InChI: InChI=1S/C26H26N2O2/c29-24(13-8-18-4-2-14-27-16-18)28-15-3-6-21(17-28)26(30)23-12-11-20-10-9-19-5-1-7-22(23)25(19)20/h1-2,4-5,7,11-12,14,16,21H,3,6,8-10,13,15,17H2
• InChIKey: OTFCYFPRRUTPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9222388
• LogD (pH = 7.4): 4.0128284
• Log P: 4.0141506
• 摩尔折射率: 118.2007 cm^3
• 极化性: 46.466938 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.74
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5