3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 702077
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H19N3OS/c1-13-5-2-3-7-16(13)22-14-8-11-20(12-9-14)17(21)15-6-4-10-18-19-15/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: KABUTCQSQSREBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2036097
• LogD (pH = 7.4): 2.2036111
• Log P: 2.2036114
• 摩尔折射率: 91.6837 cm^3
• 极化性: 34.26529 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: 1.61
• LOG S: -2.86
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3