2-(2-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 720362
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCN(CCC2)C)CC1)CC(=O)N
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H30N6O2/c1-21-6-2-7-22(12-11-21)14-17(26)23-8-3-15(4-9-23)18-20-5-10-24(18)13-16(19)25/h5,10,15H,2-4,6-9,11-14H2,1H3,(H2,19,25)
• InChIKey: PQMSOISJCQESKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2882533
• LogD (pH = 7.4): -2.92988
• Log P: -1.6153448
• 摩尔折射率: 100.599 cm^3
• 极化性: 38.794117 Å^3
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.16
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5