4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 378448
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-19-14-5-3-2-4-13(14)17(24)21(10-15(19)22)11-16(23)20-8-6-12(18)7-9-20/h2-5,12H,6-11,18H2,1H3
• InChIKey: WKTAELURBDCEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[2-(4-amino-1-piperidinyl)-2-oxoethyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.444511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6139126
• LogD (pH = 7.4): -4.0449786
• Log P: -1.5960857
• 摩尔折射率: 89.4316 cm^3
• 极化性: 34.085396 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.49
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2