6-(benzyloxy)-4-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 535396
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)13-25-15-21(27-17-19-7-5-4-6-8-19)14-24(16-22(25)26)20-9-11-23(3)12-10-20/h4-8,18,20-21H,9-17H2,1-3H3
• InChIKey: ZCBHYHRHGLPYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(1-methylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-isobutyl-4-(1-methyl-4-piperidinyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7790928
• LogD (pH = 7.4): 0.3824682
• Log P: 2.1454113
• 摩尔折射率: 110.2409 cm^3
• 极化性: 43.29219 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.9
• LOG S: -0.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5