N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 786227
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-15(2)13-18-14-23(12-10-21(18,4)26)19(24)9-11-22-20(25)17-7-5-16(3)6-8-17/h5-8,15,18,26H,9-14H2,1-4H3,(H,22,25)/t18-,21+/m0/s1
• InChIKey: SVEIZPVVQPFAMM-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.59487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.170505
• LogD (pH = 7.4): 2.1705053
• Log P: 2.1705053
• 摩尔折射率: 104.0034 cm^3
• 极化性: 39.964417 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6