2-[benzyl(methyl)amino]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 720144
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2)14-21(11-10-19(18,23)15-24-4)17(22)13-20(3)12-16-8-6-5-7-9-16/h5-9,23H,10-15H2,1-4H3/t19-/m1/s1
• InChIKey: HXYRTUHHRMJDRJ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
• 别名: (4S)-1-(N-benzyl-N-methylglycyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65136427
• LogD (pH = 7.4): 0.92077047
• Log P: 1.1995634
• 摩尔折射率: 95.7176 cm^3
• 极化性: 37.582676 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: 2.3
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6