1-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 818533
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C)O)C
• InChI: InChI=1S/C19H32N2O2/c1-14(2)12-17(22)15-6-9-20(10-7-15)18(23)16-8-11-21(13-16)19(3,4)5/h8,11,13-15,17,22H,6-7,9-10,12H2,1-5H3
• InChIKey: KYVOSWUSEKELCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0781035
• LogD (pH = 7.4): 3.0781035
• Log P: 3.0781035
• 摩尔折射率: 95.0256 cm^3
• 极化性: 36.461315 Å^3
• 极化表面积: 45.47 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: 2.24
• LOG S: -3.45
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5