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

• ChemBase编号: 470883
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H30N2O2/c1-17(28)26-14-11-21(12-15-26)27-13-3-5-20(16-27)25(29)23-10-9-19-8-7-18-4-2-6-22(23)24(18)19/h2,4,6,9-10,20-21H,3,5,7-8,11-16H2,1H3
• InChIKey: BLUWYBQSHFDBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(1,2-dihydro-5-acenaphthylenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.411573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10740184
• LogD (pH = 7.4): 1.5680419
• Log P: 2.9797208
• 摩尔折射率: 116.4858 cm^3
• 极化性: 45.933945 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3