3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 710885
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,25)10-9-16-7-6-8-17(13-16)20(24)22-18-14-26-15-19(18)23-11-4-3-5-12-23/h6-8,13,18-19,25H,3-5,9-12,14-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: XBZASDUKOWUXRB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.91169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24331743
• LogD (pH = 7.4): 1.9642599
• Log P: 2.4806383
• 摩尔折射率: 103.838 cm^3
• 极化性: 40.24371 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.03
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6