(2R)-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-cyclohexyl-2-hydroxyethan-1-one

• ChemBase编号: 858328
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C20H33N3O2/c1-2-3-12-22-15-11-21-19(22)17-9-13-23(14-10-17)20(25)18(24)16-7-5-4-6-8-16/h11,15-18,24H,2-10,12-14H2,1H3/t18-/m1/s1
• InChIKey: ZEXYRBPZRURJLS-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-cyclohexyl-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-cyclohexyl-2-hydroxyethanone
• 别名: (1R)-2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-cyclohexyl-2-oxoethanol

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.929819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0664942
• LogD (pH = 7.4): 2.7172668
• Log P: 2.7479272
• 摩尔折射率: 99.4138 cm^3
• 极化性: 38.73789 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.36