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

• ChemBase编号: 589311
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)c2cnc(NCCc3c(ccs3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1sccc1C
• InChI: InChI=1S/C20H27N3O2S/c1-15-8-11-26-18(15)7-9-21-19-6-5-17(12-22-19)20(24)23-10-3-4-16(13-23)14-25-2/h5-6,8,11-12,16H,3-4,7,9-10,13-14H2,1-2H3,(H,21,22)
• InChIKey: HIOGYQKMHZWEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8959022
• LogD (pH = 7.4): 3.0216963
• Log P: 3.0235822
• 摩尔折射率: 107.884 cm^3
• 极化性: 39.872654 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6