3-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 537897
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C25H38N4O2/c1-25(12-4-2-5-13-25)24(31)29-15-7-8-21(20-29)10-11-23(30)28-18-16-27(17-19-28)22-9-3-6-14-26-22/h3,6,9,14,21H,2,4-5,7-8,10-13,15-20H2,1H3
• InChIKey: QSQCRDJDAVRZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7592008
• LogD (pH = 7.4): 3.584313
• Log P: 3.6262493
• 摩尔折射率: 123.7643 cm^3
• 极化性: 47.631664 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.66
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5