3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine

• ChemBase编号: 758853
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H30N2O2/c1-26-14-11-19(12-15-26)25(29)27-13-3-5-20(16-27)24(28)22-10-9-18-8-7-17-4-2-6-21(22)23(17)18/h2,4,6,9-10,19-20H,3,5,7-8,11-16H2,1H3
• InChIKey: QFBLNIVTMORFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1-methylpiperidine-4-carbonyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89874554
• LogD (pH = 7.4): 2.6695986
• Log P: 3.4395404
• 摩尔折射率: 116.761 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: 3.0
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3