1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 624135
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c28-22(8-7-19-15-25-21-4-2-1-3-20(19)21)26-12-9-18(10-13-26)23-24-11-14-27(23)16-17-5-6-17/h1-4,11,14-15,17-18,25H,5-10,12-13,16H2
• InChIKey: AYWBKNYHRMGSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: 3-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3929322
• LogD (pH = 7.4): 3.042767
• Log P: 3.0732844
• 摩尔折射率: 110.6991 cm^3
• 极化性: 43.724964 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.44
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6