5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 838380
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C14H22N4O5S/c19-13-12(9-15-14(20)16-13)24(21,22)18-4-2-1-3-11(18)10-17-5-7-23-8-6-17/h9,11H,1-8,10H2,(H2,15,16,19,20)
• InChIKey: BTSLBXIBWBLYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(morpholin-4-ylmethyl)piperidin-1-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(4-morpholinylmethyl)-1-piperidinyl]sulfonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.257232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8415992
• LogD (pH = 7.4): -1.0694616
• Log P: -1.0348898
• 摩尔折射率: 86.8129 cm^3
• 极化性: 34.206642 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.48
• LOG S: -2.91
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3