3-cyclopentyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 573067
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)CCC2CCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C25H38N4O2/c30-24(28-18-16-27(17-19-28)23-9-3-4-14-26-23)13-11-22-8-5-15-29(20-22)25(31)12-10-21-6-1-2-7-21/h3-4,9,14,21-22H,1-2,5-8,10-13,15-20H2
• InChIKey: SEMXARZFTNLSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-cyclopentylpropanoyl)-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): 2.3917973
• LogD (pH = 7.4): 3.2169003
• Log P: 3.2588365
• 摩尔折射率: 123.8384 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -5.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7