4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(2-methoxyethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 746620
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H31N3O4/c1-26-13-14-27-17-6-4-5-16(15-17)21-20(25)23-11-9-22(10-12-23)18-7-2-3-8-19(18)24/h4-6,15,18-19,24H,2-3,7-14H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: FYVGVBONGXPCNJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(2-methoxyethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(2-methoxyethoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-[3-(2-methoxyethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.979093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55264854
• LogD (pH = 7.4): 1.1700855
• Log P: 1.6916025
• 摩尔折射率: 105.3236 cm^3
• 极化性: 40.514076 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6