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

• ChemBase编号: 488908
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(C(=O)CCC2CCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C26H40N4O2/c31-25(29-19-17-28(18-20-29)24-10-4-5-15-27-24)14-12-23-9-6-16-30(21-23)26(32)13-11-22-7-2-1-3-8-22/h4-5,10,15,22-23H,1-3,6-9,11-14,16-21H2
• InChIKey: KSSWEAPQLBSKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3-cyclohexylpropanoyl)-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): 2.836366
• LogD (pH = 7.4): 3.661469
• Log P: 3.7034051
• 摩尔折射率: 128.4394 cm^3
• 极化性: 49.472904 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.51
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7