5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 458250
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C24H32N4O2/c29-23-9-8-22(18-28(23)13-4-7-20-5-2-1-3-6-20)24(30)27-14-10-21(11-15-27)17-26-16-12-25-19-26/h1-3,5-6,12,16,19,21-22H,4,7-11,13-15,17-18H2
• InChIKey: PUPFCJDPQRLUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4084603
• LogD (pH = 7.4): 1.8726659
• Log P: 1.9410892
• 摩尔折射率: 117.6162 cm^3
• 极化性: 45.238796 Å^3
• 极化表面积: 58.44 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: 2.06
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7