2-(3-methoxypiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 668998
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-4-2-10-25(16-19)20-6-5-18(14-22-20)21(27)24-12-7-17(8-13-24)15-26-11-3-9-23-26/h3,5-6,9,11,14,17,19H,2,4,7-8,10,12-13,15-16H2,1H3
• InChIKey: OPANHYHMMUBTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3-methoxypiperidin-1-yl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(3-methoxy-1-piperidinyl)-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7899873
• LogD (pH = 7.4): 1.8718418
• Log P: 1.8729995
• 摩尔折射率: 121.0121 cm^3
• 极化性: 41.07005 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4