2-methyl-5-(3-methylphenyl)-4-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 388231
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(s1)C)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3OS/c1-15-6-4-7-18(12-15)20-13-24-17(3)25-22(20)19-8-5-11-26(14-19)23(27)21-10-9-16(2)28-21/h4,6-7,9-10,12-13,19H,5,8,11,14H2,1-3H3
• InChIKey: PACSMJINTRWGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1094184
• LogD (pH = 7.4): 5.109543
• Log P: 5.1095443
• 摩尔折射率: 114.5758 cm^3
• 极化性: 44.3574 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -6.86
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3