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

• ChemBase编号: 375714
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)/C=C/c2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)/C=C/c1cccnc1)c1cccc(c1)C
• InChI: InChI=1S/C25H26N4O/c1-18-6-3-8-21(14-18)23-16-27-19(2)28-25(23)22-9-5-13-29(17-22)24(30)11-10-20-7-4-12-26-15-20/h3-4,6-8,10-12,14-16,22H,5,9,13,17H2,1-2H3/b11-10+
• InChIKey: RMBZIDUMWNXBML-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9216084
• LogD (pH = 7.4): 3.9973466
• Log P: 3.9984248
• 摩尔折射率: 120.2184 cm^3
• 极化性: 46.80178 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4