2-methyl-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 389407
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c(C2CCN(Cc3sc(cc3)C)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21N3S/c1-12-3-4-15(20-12)11-19-9-6-14(7-10-19)16-5-8-17-13(2)18-16/h3-5,8,14H,6-7,9-11H2,1-2H3
• InChIKey: UHTZAQCBBXICLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 2-methyl-4-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23659554
• LogD (pH = 7.4): 1.9020077
• Log P: 3.4899778
• 摩尔折射率: 84.2233 cm^3
• 极化性: 32.07512 Å^3
• 极化表面积: 29.02 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: 1.71
• LOG S: -1.75
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3