1-cyclopropyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 695965
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(CC(C(=O)N2CCN(Cc3ncccc3C)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-3-2-8-21-18(15)14-22-9-11-23(12-10-22)20(26)16-4-7-19(25)24(13-16)17-5-6-17/h2-3,8,16-17H,4-7,9-14H2,1H3
• InChIKey: CKKFMGLFJSGZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0012600358
• LogD (pH = 7.4): 0.50941974
• Log P: 0.522075
• 摩尔折射率: 99.6931 cm^3
• 极化性: 38.736134 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.01
• LOG S: -0.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4