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

• ChemBase编号: 838167
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=c1cc(CN2CCC(CC2)N2CCCC(C2)C(=O)N2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H31N5O3/c26-18-12-16(21-20(28)22-18)14-23-10-5-17(6-11-23)25-9-3-4-15(13-25)19(27)24-7-1-2-8-24/h12,15,17H,1-11,13-14H2,(H2,21,22,26,28)
• InChIKey: HBNXDEAFPHWWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.547611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.640361
• LogD (pH = 7.4): -3.340083
• Log P: -1.5154316
• 摩尔折射率: 107.8945 cm^3
• 极化性: 41.118427 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.94
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4