N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 630309
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-16-14-17(2)25(21(27)23-16)13-10-22-20(26)19-8-6-18(7-9-19)15-24-11-4-3-5-12-24/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: MMHBAQXYPRRBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.918378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4711279
• LogD (pH = 7.4): 0.14546072
• Log P: 1.7032176
• 摩尔折射率: 109.0199 cm^3
• 极化性: 40.70026 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.07
• LOG S: -2.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6