(4S)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 474065
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H27NO3/c1-18(2)12-20(10-9-19(18,22)13-23-3)17(21)16-8-7-14-5-4-6-15(14)11-16/h7-8,11,22H,4-6,9-10,12-13H2,1-3H3/t19-/m1/s1
• InChIKey: SWISYHJKAMRGGB-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4454515
• LogD (pH = 7.4): 2.4454515
• Log P: 2.4454517
• 摩尔折射率: 91.2277 cm^3
• 极化性: 34.95693 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3