2,6-dimethyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 326654
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N2CCC(Cn3nccc3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-15-4-5-20-18(12-15)19(13-16(2)23-20)21(26)24-10-6-17(7-11-24)14-25-9-3-8-22-25/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3
• InChIKey: PUMIVHLTKLOVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7667465
• LogD (pH = 7.4): 2.771961
• Log P: 2.7720277
• 摩尔折射率: 113.7262 cm^3
• 极化性: 39.960438 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3