3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpiperidine

• ChemBase编号: 792066
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: n1c(csc1C)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1scc(n1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H22N2S/c1-14-18-16(12-20-14)11-19-10-6-9-17(2,13-19)15-7-4-3-5-8-15/h3-5,7-8,12H,6,9-11,13H2,1-2H3
• InChIKey: PNGIYXYMTLZJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpiperidine
• 别名: 3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0830255
• LogD (pH = 7.4): 2.8413303
• Log P: 3.5051157
• 摩尔折射率: 84.8343 cm^3
• 极化性: 33.072918 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.84
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3