N-(prop-2-en-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 618766
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-2-9-21-18-6-5-15(13-22-18)19(24)23-11-7-16(8-12-23)25-17-4-3-10-20-14-17/h2-6,10,13-14,16H,1,7-9,11-12H2,(H,21,22)
• InChIKey: RAIFYJDXFIWCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(prop-2-en-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-allyl-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.603533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0998027
• LogD (pH = 7.4): 1.283912
• Log P: 1.2865901
• 摩尔折射率: 98.2702 cm^3
• 极化性: 36.53977 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.77
• LOG S: -4.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6