(1s,4s)-4-(4-methyl-3-phenylpiperazine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 662531
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-19-11-12-20(13-17(19)14-5-3-2-4-6-14)18(22)15-7-9-16(21)10-8-15/h2-6,15-17,21H,7-13H2,1H3/t15-,16+,17?
• InChIKey: NBUQZNBBQWGJQO-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-methyl-3-phenylpiperazine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(4-methyl-3-phenylpiperazine-1-carbonyl)cyclohexan-1-ol
• 别名: cis-4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24555466
• LogD (pH = 7.4): 1.6235542
• Log P: 1.7752073
• 摩尔折射率: 87.4639 cm^3
• 极化性: 34.3206 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2