(3R,4R)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 377990
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(c(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cnc1)C1CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-13-10-18(7-5-16(13,20)6-8-21-2)11-15-9-17-12-19(15)14-3-4-14/h9,12-14,20H,3-8,10-11H2,1-2H3/t13-,16-/m1/s1
• InChIKey: XGNYHHSURRANOO-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2290502
• LogD (pH = 7.4): -0.608022
• Log P: 0.13955039
• 摩尔折射率: 83.4801 cm^3
• 极化性: 32.381466 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: 0.23
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6