6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 829704
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C21H30N4O3/c1-24(15-18-12-20(26)23-21(27)22-18)13-17-4-3-10-25(14-17)11-9-16-5-7-19(28-2)8-6-16/h5-8,12,17H,3-4,9-11,13-15H2,1-2H3,(H2,22,23,26,27)
• InChIKey: HJJONFBVGANMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.041742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4651473
• LogD (pH = 7.4): -1.076314
• Log P: 0.7152621
• 摩尔折射率: 111.06 cm^3
• 极化性: 42.323307 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8