4-(1-methylpiperidine-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 836780
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17(2)12-25-13-20(29-16-19-6-4-5-9-23-19)14-26(15-21(25)27)22(28)18-7-10-24(3)11-8-18/h4-6,9,17-18,20H,7-8,10-16H2,1-3H3
• InChIKey: BTHCKUHCIKIFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidine-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-methylpiperidine-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(1-methyl-4-piperidinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445784
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3943088
• LogD (pH = 7.4): -0.7080835
• Log P: 0.6959248
• 摩尔折射率: 112.1082 cm^3
• 极化性: 43.917313 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -0.39
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5