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

• ChemBase编号: 646779
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2cnc(N(C(C)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(C(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)19(3)16-8-7-15(10-18-16)17(21)20-9-5-6-14(11-20)12-22-4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3
• InChIKey: AKAXSBLEZYXZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9043549
• LogD (pH = 7.4): 1.9915514
• Log P: 1.9927938
• 摩尔折射率: 89.8771 cm^3
• 极化性: 33.62379 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3