4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 592082
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2ccc(CN3CCCC3)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-25-16-11-23-21(25)19-9-14-26(15-10-19)22(27)20-7-5-18(6-8-20)17-24-12-3-4-13-24/h5-8,11,16,19H,2-4,9-10,12-15,17H2,1H3
• InChIKey: FYZYRVXVQMDBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1-pyrrolidinylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4490639
• LogD (pH = 7.4): 0.75617784
• Log P: 2.4732134
• 摩尔折射率: 109.8505 cm^3
• 极化性: 41.651855 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5