N-(3-methylphenyl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 468931
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C24H34N2O2/c1-18-6-5-7-20(16-18)25-22(27)9-8-19-10-14-26(15-11-19)23(28)21-17-24(21)12-3-2-4-13-24/h5-7,16,19,21H,2-4,8-15,17H2,1H3,(H,25,27)
• InChIKey: LFOXNMAHXYYOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)propanamide
• 别名: N-(3-methylphenyl)-3-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.307908
• LogD (pH = 7.4): 4.3079104
• Log P: 4.3079104
• 摩尔折射率: 113.5595 cm^3
• 极化性: 43.619843 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5