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

• ChemBase编号: 622657
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2cnc(N(CC(=C)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(CC(=C)C)C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)11-20(3)17-8-7-16(10-19-17)18(22)21-9-5-6-15(12-21)13-23-4/h7-8,10,15H,1,5-6,9,11-13H2,2-4H3
• InChIKey: KRYODPRVPHXIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1083584
• LogD (pH = 7.4): 2.1928227
• Log P: 2.194022
• 摩尔折射率: 94.1544 cm^3
• 极化性: 35.221436 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5