diethyl({4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylfuran-2-yl}methyl)amine

• ChemBase编号: 418784
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1CCC(CC1)c1nccn1CC)CC
• InChI: InChI=1S/C21H32N4O2/c1-5-23(6-2)15-18-14-19(16(4)27-18)21(26)25-11-8-17(9-12-25)20-22-10-13-24(20)7-3/h10,13-14,17H,5-9,11-12,15H2,1-4H3
• InChIKey: IMPGMNXRMGMSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylfuran-2-yl}methyl)amine
• IUPAC传统名: diethyl({4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-5-methylfuran-2-yl}methyl)amine
• 别名: N-ethyl-N-[(4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2437054
• LogD (pH = 7.4): 1.1816812
• Log P: 2.0408397
• 摩尔折射率: 109.3473 cm^3
• 极化性: 41.016407 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: 2.19
• LOG S: -3.79
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7