2-methyl-4-(4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 744963
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2N(CC1)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)11-10-16-6-8-17(9-7-16)19(23)22-14-13-21-12-4-3-5-18(21)15-22/h6-9,18,24H,3-5,10-15H2,1-2H3
• InChIKey: VVBNGHMHPIXCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5931573
• LogD (pH = 7.4): 2.2716544
• Log P: 2.6915228
• 摩尔折射率: 98.021 cm^3
• 极化性: 37.710682 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4