2-(cyclohex-1-en-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 499217
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(=O)CC2=CCCCC2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C18H31N3O2/c1-19-9-11-20(12-10-19)16-7-8-21(14-17(16)22)18(23)13-15-5-3-2-4-6-15/h5,16-17,22H,2-4,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: KGRQNRHMRKSJSX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(1-cyclohexen-1-ylacetyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2353995
• LogD (pH = 7.4): -0.46395743
• Log P: 0.49721906
• 摩尔折射率: 93.4849 cm^3
• 极化性: 36.334553 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.92
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3