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

• ChemBase编号: 505131
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(C(=O)N2CCC(Cn3cncc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H30N4O2/c25-19-6-5-17(14-24(19)18-3-1-2-4-18)20(26)23-10-7-16(8-11-23)13-22-12-9-21-15-22/h9,12,15-18H,1-8,10-11,13-14H2
• InChIKey: YOAYGBZYFNTRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.305459
• LogD (pH = 7.4): 0.7696648
• Log P: 0.83808804
• 摩尔折射率: 100.0608 cm^3
• 极化性: 38.61239 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4