(2E)-4-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one

• ChemBase编号: 541069
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)/C=C/C(C)C)CCC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N3O/c1-16(2)10-11-22(27)26-12-6-9-20(15-26)23-21(14-24-18(4)25-23)19-8-5-7-17(3)13-19/h5,7-8,10-11,13-14,16,20H,6,9,12,15H2,1-4H3/b11-10+
• InChIKey: PYJHIXKTWUSJRO-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one
• IUPAC传统名: (2E)-4-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pent-2-en-1-one
• 别名: 2-methyl-4-{1-[(2E)-4-methyl-2-pentenoyl]-3-piperidinyl}-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.637687
• LogD (pH = 7.4): 4.637813
• Log P: 4.6378145
• 摩尔折射率: 111.4299 cm^3
• 极化性: 43.563854 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.86
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3