2-(3-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 458601
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2C(c3cc(OC)ccc3)CCCC2)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C24H27N3O2/c1-17-13-23(28)26-24(25-17)20-9-5-7-18(14-20)16-27-12-4-3-11-22(27)19-8-6-10-21(15-19)29-2/h5-10,13-15,22H,3-4,11-12,16H2,1-2H3,(H,25,26,28)
• InChIKey: MFQUSWGHXWNWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[2-(3-methoxyphenyl)-1-piperidinyl]methyl}phenyl)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.17099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1058265
• LogD (pH = 7.4): 2.8526084
• Log P: 3.629938
• 摩尔折射率: 117.27 cm^3
• 极化性: 44.45011 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 4.01
• LOG S: -5.47
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5