N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 623087
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)22-10-8-19-17(22)13-21-9-4-5-15(12-21)11-20-18(23)16-6-3-7-16/h8,10,14-16H,3-7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: BRZRWZLCRQRGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.905723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08150766
• LogD (pH = 7.4): 1.3697407
• Log P: 1.6229448
• 摩尔折射率: 92.4916 cm^3
• 极化性: 35.95902 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6