4-(1-methyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 841872
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-21-13-8-20-18(21)15-6-11-23(12-7-15)19(24)17-5-4-16(25-17)14-22-9-2-3-10-22/h4-5,8,13,15H,2-3,6-7,9-12,14H2,1H3
• InChIKey: MIFCHQLGHCASOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9688516
• LogD (pH = 7.4): 0.4443132
• Log P: 1.0966532
• 摩尔折射率: 97.3703 cm^3
• 极化性: 36.692066 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.14
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4