methyl 6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 327165
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-3-4-6-16(13)24-14-7-9-21(10-8-14)17-11-15(18(22)23-2)19-12-20-17/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: WUWICEOUDQDMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-{4-[(2-methylphenyl)thio]-1-piperidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.685157
• LogD (pH = 7.4): 3.6855245
• Log P: 3.6855292
• 摩尔折射率: 98.5372 cm^3
• 极化性: 36.988415 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5