4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

• ChemBase编号: 826431
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C21H31N3O3/c1-16(2)15-27-20-10-6-3-7-17(20)22-21(26)24-13-11-23(12-14-24)18-8-4-5-9-19(18)25/h3,6-7,10,18-19,25H,1,4-5,8-9,11-15H2,2H3,(H,22,26)/t18-,19-/m0/s1
• InChIKey: XKZBZISMMKHYCE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8588505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48694503
• LogD (pH = 7.4): 2.2049422
• Log P: 2.7131891
• 摩尔折射率: 107.7248 cm^3
• 极化性: 41.407585 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5