N-({1-[(1R,2S)-2-(4-methylbenzoyl)cyclohexanecarbonyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 746272
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)[C@H]1[C@@H](C(=O)c2ccc(cc2)C)CCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N2O3/c1-16-7-9-19(10-8-16)22(27)20-5-3-4-6-21(20)23(28)25-13-11-18(12-14-25)15-24-17(2)26/h7-10,18,20-21H,3-6,11-15H2,1-2H3,(H,24,26)/t20-,21+/m0/s1
• InChIKey: RUGCFERKOYHVEW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1R,2S)-2-(4-methylbenzoyl)cyclohexanecarbonyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(1R,2S)-2-(4-methylbenzoyl)cyclohexanecarbonyl]piperidin-4-yl}methyl)acetamide
• 别名: N-[(1-{[(1R*,2S*)-2-(4-methylbenzoyl)cyclohexyl]carbonyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.629216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5115948
• LogD (pH = 7.4): 2.5115962
• Log P: 2.5115962
• 摩尔折射率: 110.2033 cm^3
• 极化性: 42.569054 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.15
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5