4-acetyl-N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 788585
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: CC1CCCCN1Cc1cccc(c1)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32N4O2/c1-17-7-3-4-10-25(17)16-19-8-5-9-20(15-19)22-21(27)24-12-6-11-23(13-14-24)18(2)26/h5,8-9,15,17H,3-4,6-7,10-14,16H2,1-2H3,(H,22,27)
• InChIKey: XCIQGZWVIGXBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.331658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5348549
• LogD (pH = 7.4): 0.057614792
• Log P: 1.6670743
• 摩尔折射率: 109.6813 cm^3
• 极化性: 41.556057 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3