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

• ChemBase编号: 525699
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H27N5O/c1-3-22(2)18-9-8-16(15-20-18)19(25)24-13-5-4-7-17(24)10-14-23-12-6-11-21-23/h6,8-9,11-12,15,17H,3-5,7,10,13-14H2,1-2H3
• InChIKey: IDKDHGZNROYSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.218346
• LogD (pH = 7.4): 2.3112164
• Log P: 2.312549
• 摩尔折射率: 111.9336 cm^3
• 极化性: 37.491478 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5