N-(2-methoxyethyl)-N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 348594
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(14-15-27-2)19-8-7-17(16-21-19)20(26)25-12-4-3-6-18(25)9-13-24-11-5-10-22-24/h5,7-8,10-11,16,18H,3-4,6,9,12-15H2,1-2H3
• InChIKey: VYQVQPSYSFMWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8193938
• LogD (pH = 7.4): 1.9075091
• Log P: 1.9087656
• 摩尔折射率: 118.2285 cm^3
• 极化性: 40.033985 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8