2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 639468
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1([C@](CCN(C1)Cc1ccc(OCC(=O)N2CCCC2)cc1)(O)C)(C)C
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H32N2O3/c1-20(2)16-22(13-10-21(20,3)25)14-17-6-8-18(9-7-17)26-15-19(24)23-11-4-5-12-23/h6-9,25H,4-5,10-16H2,1-3H3/t21-/m0/s1
• InChIKey: LXBWVZRDJMUITF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: (4S*)-3,3,4-trimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.501962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.155675
• LogD (pH = 7.4): 0.55705416
• Log P: 1.851473
• 摩尔折射率: 103.4269 cm^3
• 极化性: 40.51973 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: 1.78
• LOG S: -3.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5