N-(furan-3-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 783652
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cocc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c25-20(24-6-3-18(4-7-24)23-8-11-26-12-9-23)17-1-2-19(22-14-17)21-13-16-5-10-27-15-16/h1-2,5,10,14-15,18H,3-4,6-9,11-13H2,(H,21,22)
• InChIKey: BLSAWVPSXWLSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(3-furylmethyl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.940006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2076793
• LogD (pH = 7.4): 0.49013007
• Log P: 0.7938258
• 摩尔折射率: 104.9318 cm^3
• 极化性: 39.054813 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5