(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-methylcyclopentanecarbonyl)piperidin-4-ol

• ChemBase编号: 644325
• 分子式: C16H29NO3
• 平均质量: 283.40636
• 单一同位素质量: 283.21474379
• SMILES: N1(C(=O)C2(C)CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(C)CCCC1
• InChI: InChI=1S/C16H29NO3/c1-13-12-17(10-8-16(13,19)9-11-20-3)14(18)15(2)6-4-5-7-15/h13,19H,4-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: FJKSOEDAJRVGHF-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-methylcyclopentanecarbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-methylcyclopentanecarbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methylcyclopentyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3761425
• LogD (pH = 7.4): 1.3761476
• Log P: 1.3761477
• 摩尔折射率: 79.3007 cm^3
• 极化性: 31.26683 Å^3
• 极化表面积: 49.77 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: 1.74
• LOG S: -2.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4