5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(5-methylfuran-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 355996
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cnc(NCCc3oc(cc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-5-7-18(26-15)9-10-21-19-8-6-17(12-22-19)20(24)23-11-3-4-16(13-23)14-25-2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: IUJINFDHTQZBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(5-methylfuran-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(5-methylfuran-2-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-[2-(5-methyl-2-furyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5008155
• LogD (pH = 7.4): 1.6265019
• Log P: 1.6283859
• 摩尔折射率: 103.4935 cm^3
• 极化性: 38.10123 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.43
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6