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

• ChemBase编号: 759042
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2c(cco2)C)CCC1
• Canonical SMILES: O=C(c1occc1C)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)23-9-7-20-17(23)13-22-8-4-5-16(12-22)11-21-19(24)18-15(3)6-10-25-18/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3,(H,21,24)
• InChIKey: CVBZVBLRQUBVLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20093405
• LogD (pH = 7.4): 1.6074891
• Log P: 1.8264225
• 摩尔折射率: 98.594 cm^3
• 极化性: 37.341278 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6