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

• ChemBase编号: 346149
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)N(CCc2ccccc2)C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-22(11-9-15-6-3-2-4-7-15)17-8-5-10-23(14-17)13-16-12-18(24)21-19(25)20-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3,(H2,20,21,24,25)
• InChIKey: BJKRNHHVFCPAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9361184
• LogD (pH = 7.4): -0.7122395
• Log P: 0.87656546
• 摩尔折射率: 99.6568 cm^3
• 极化性: 37.962395 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6