2-methoxy-1-{4-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 593743
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C19H29N5O3/c1-15-5-4-6-20-18(15)22-8-10-23(11-9-22)19(26)16-13-21(2)7-12-24(16)17(25)14-27-3/h4-6,16H,7-14H2,1-3H3
• InChIKey: PBSKTLHOHBPGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-methyl-2-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperazin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-methyl-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 17.71802
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4965684
• LogD (pH = 7.4): -0.17879939
• Log P: 0.048857234
• 摩尔折射率: 103.9547 cm^3
• 极化性: 39.484047 Å^3
• 极化表面积: 69.22 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4