4-(1-cyclohexylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 591145
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCCC2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1nc[nH]c1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19-18(12-16-13-21-14-23-16)25(11-8-22-19)20(27)15-6-9-24(10-7-15)17-4-2-1-3-5-17/h13-15,17-18H,1-12H2,(H,21,23)(H,22,26)
• InChIKey: VIXONRZRIQEOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(1-cyclohexylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(1-cyclohexylpiperidin-4-yl)carbonyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.028082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6788247
• LogD (pH = 7.4): -2.0306177
• Log P: 0.56259596
• 摩尔折射率: 103.3242 cm^3
• 极化性: 40.219124 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4