4-methyl-N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 737351
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H30N4O2/c1-21-10-3-11-23(15-14-21)19(24)20-16-4-6-17(7-5-16)25-18-8-12-22(2)13-9-18/h4-7,18H,3,8-15H2,1-2H3,(H,20,24)
• InChIKey: REEDUWJQRSJNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.328511
• LogD (pH = 7.4): -0.82608235
• Log P: 1.100977
• 摩尔折射率: 102.2209 cm^3
• 极化性: 38.870026 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.93
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3