5-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 507375
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-5-11-24-14-10-21-19(24)16-8-12-23(13-9-16)15-17-6-7-18(26-17)20(25)22(2)3/h6-7,10,14,16H,4-5,8-9,11-13,15H2,1-3H3
• InChIKey: VAEIHYRHMSHJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0825455
• LogD (pH = 7.4): 1.3897533
• Log P: 2.0147548
• 摩尔折射率: 103.7029 cm^3
• 极化性: 39.178497 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7