5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 403565
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(NCc3c(cncc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccncc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-10-21-8-7-17(15)11-22-19-6-5-18(12-23-19)20(25)24-9-3-4-16(13-24)14-26-2/h5-8,10,12,16H,3-4,9,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: KINSGWJEXPGMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(3-methylpyridin-4-yl)methyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-[(3-methyl-4-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.053965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2115377
• LogD (pH = 7.4): 1.5972998
• Log P: 1.6043671
• 摩尔折射率: 103.9718 cm^3
• 极化性: 38.557007 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.76
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5