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

• ChemBase编号: 344607
• 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(NCc2occc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccco1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c25-20(24-7-5-17(6-8-24)23-9-12-26-13-10-23)16-3-4-19(21-14-16)22-15-18-2-1-11-27-18/h1-4,11,14,17H,5-10,12-13,15H2,(H,21,22)
• InChIKey: VAAUAJKUOHCHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.6016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2834392
• LogD (pH = 7.4): 0.4102876
• Log P: 0.7138269
• 摩尔折射率: 104.8093 cm^3
• 极化性: 39.055504 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