(4S)-1-{3-[(dimethylamino)methyl]benzoyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 735746
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2cc(CN(C)C)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2)13-21(10-9-19(18,23)14-24-5)17(22)16-8-6-7-15(11-16)12-20(3)4/h6-8,11,23H,9-10,12-14H2,1-5H3/t19-/m1/s1
• InChIKey: SMAMYQDJGVCNHU-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{3-[(dimethylamino)methyl]benzoyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{3-[(dimethylamino)methyl]benzoyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-{3-[(dimethylamino)methyl]benzoyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3262525
• LogD (pH = 7.4): 0.44619066
• Log P: 1.3791629
• 摩尔折射率: 96.8892 cm^3
• 极化性: 37.362354 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5