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

• ChemBase编号: 831135
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(Cc2occc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccco1)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-25(16-20-5-3-13-28-20)21-7-6-17(14-24-21)22(27)26-11-8-18(9-12-26)29-19-4-2-10-23-15-19/h2-7,10,13-15,18H,8-9,11-12,16H2,1H3
• InChIKey: CZGPBLJXMHLBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2-furylmethyl)-N-methyl-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8255919
• LogD (pH = 7.4): 1.9732434
• Log P: 1.9753257
• 摩尔折射率: 110.3458 cm^3
• 极化性: 41.406788 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6