2-[cyclopentyl(methyl)amino]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 473976
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)CN(C2CCCC2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C17H32N2O3/c1-14-12-19(10-8-17(14,21)9-11-22-3)16(20)13-18(2)15-6-4-5-7-15/h14-15,21H,4-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: BERSMWMKCBYPLA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(N-cyclopentyl-N-methylglycyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.452211
• LogD (pH = 7.4): -0.695971
• Log P: 0.39740026
• 摩尔折射率: 88.0407 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 1.18
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6