1-cyclopropyl-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 665583
• 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(c3cc(nc(c3)C)C)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-11-18(12-15(2)21-14)22-7-9-23(10-8-22)20(26)16-3-6-19(25)24(13-16)17-4-5-17/h11-12,16-17H,3-10,13H2,1-2H3
• InChIKey: UZNYUWPUXOFTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(2,6-dimethyl-4-pyridinyl)-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): -1.5548347
• LogD (pH = 7.4): -1.2555046
• Log P: 0.35656917
• 摩尔折射率: 100.243 cm^3
• 极化性: 38.277847 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3