(3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 833295
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-2-21(26)11-14-23(16-19(21)24)20(25)18-9-7-17(8-10-18)15-22-12-5-3-4-6-13-22/h7-10,19,24,26H,2-6,11-16H2,1H3/t19-,21-/m1/s1
• InChIKey: HXLDLSUELGMTDJ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4190571
• LogD (pH = 7.4): -0.059108272
• Log P: 1.9384338
• 摩尔折射率: 104.1991 cm^3
• 极化性: 40.24427 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4