4-ethyl-3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 361631
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(C(=O)N1CCN(c2cc(ncc2)C)CCC1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H29N5O2/c1-3-22-10-7-21-19(26)17(22)14-18(25)24-9-4-8-23(11-12-24)16-5-6-20-15(2)13-16/h5-6,13,17H,3-4,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: VUAFGMNGBLDGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-ethyl-3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-ethyl-3-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1286886
• LogD (pH = 7.4): -1.783591
• Log P: -0.45057166
• 摩尔折射率: 101.5647 cm^3
• 极化性: 38.767033 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.91
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4