3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 556694
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H34N4O2/c29-23(27-17-15-26(16-18-27)22-10-4-5-13-25-22)12-11-20-7-6-14-28(19-20)24(30)21-8-2-1-3-9-21/h4-5,8,10,13,20H,1-3,6-7,9,11-12,14-19H2
• InChIKey: YEZHJFKPYKQBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(1-cyclohexen-1-ylcarbonyl)-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): 2.0535815
• LogD (pH = 7.4): 2.8786864
• Log P: 2.9206226
• 摩尔折射率: 120.1392 cm^3
• 极化性: 45.548767 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: 1.83
• LOG S: -5.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5