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

• ChemBase编号: 725728
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C18H21N3OS/c1-13-4-3-5-16(10-13)23-15-6-8-21(9-7-15)18(22)17-12-19-14(2)11-20-17/h3-5,10-12,15H,6-9H2,1-2H3
• InChIKey: IKPWMTIRGXMMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0970774
• LogD (pH = 7.4): 2.097079
• Log P: 2.097079
• 摩尔折射率: 94.255 cm^3
• 极化性: 36.022182 Å^3
• 极化表面积: 46.09 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: 2.55
• LOG S: -3.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3