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

• ChemBase编号: 489830
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cnc(N(CCC3CCOCC3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-23(11-7-17-8-12-27-13-9-17)20-6-5-19(14-22-20)21(25)24-10-3-4-18(15-24)16-26-2/h5-6,14,17-18H,3-4,7-13,15-16H2,1-2H3
• InChIKey: OXUSAQJTUDQCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9140313
• LogD (pH = 7.4): 2.0064862
• Log P: 2.0078125
• 摩尔折射率: 108.6812 cm^3
• 极化性: 40.95963 Å^3
• 极化表面积: 54.9 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: 1.3
• LOG S: -4.34
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6