N-(2-methoxyethyl)-N-methyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 362778
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(14-15-27-2)19-5-4-18(16-21-19)20(26)24-11-6-17(7-12-24)8-13-25-10-3-9-22-25/h3-5,9-10,16-17H,6-8,11-15H2,1-2H3
• InChIKey: PFWPXYYEFOYAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-5-({4-[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): 1.6844099
• LogD (pH = 7.4): 1.7727892
• Log P: 1.7740499
• 摩尔折射率: 118.4789 cm^3
• 极化性: 39.955315 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: 1.08
• LOG S: -2.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8