N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 523507
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)20-22-9-12-25(20)17(4)21(26)23-13-18-7-10-24(11-8-18)14-19-6-5-16(3)27-19/h5-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: DOERZTUWRWTYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.105133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4625325
• LogD (pH = 7.4): 1.1031622
• Log P: 2.3802078
• 摩尔折射率: 107.2713 cm^3
• 极化性: 41.23119 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7