2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 466235
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CC(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1CC1CC1)NCc1ccco1
• InChI: InChI=1S/C19H26N4O2/c24-18(21-11-17-4-2-10-25-17)14-22-8-1-3-16(13-22)19-20-7-9-23(19)12-15-5-6-15/h2,4,7,9-10,15-16H,1,3,5-6,8,11-14H2,(H,21,24)
• InChIKey: XVXWLDCKNGQGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.149132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75678384
• LogD (pH = 7.4): 1.0766854
• Log P: 1.3040637
• 摩尔折射率: 95.6715 cm^3
• 极化性: 36.82354 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: 1.65
• LOG S: -3.11
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7