2-methyl-5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 552162
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O/c1-17-6-3-4-8-21(17)26-12-10-25(11-13-26)19-7-5-9-27(16-19)22(28)20-15-23-18(2)14-24-20/h3-4,6,8,14-15,19H,5,7,9-13,16H2,1-2H3
• InChIKey: PANXZAMGMKEXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.216015
• LogD (pH = 7.4): 1.7992113
• Log P: 2.088984
• 摩尔折射率: 111.6556 cm^3
• 极化性: 42.283485 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3