N-ethyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 551949
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cnc(N(Cc3ccncc3)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C21H28N4O2/c1-3-24(14-17-8-10-22-11-9-17)20-7-6-19(13-23-20)21(26)25-12-4-5-18(15-25)16-27-2/h6-11,13,18H,3-5,12,14-16H2,1-2H3
• InChIKey: ODRKJHHMPKRCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8937714
• LogD (pH = 7.4): 2.0802932
• Log P: 2.0830195
• 摩尔折射率: 107.914 cm^3
• 极化性: 40.472553 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.32
• LOG S: -3.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5