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

• ChemBase编号: 745728
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2cnc(N(CCn3c(ncc3)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-16-21-8-10-24(16)12-11-23(2)19-7-6-18(13-22-19)20(26)25-9-4-5-17(14-25)15-27-3/h6-8,10,13,17H,4-5,9,11-12,14-15H2,1-3H3
• InChIKey: UWHOKOVGKNLLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-N-[2-(2-methyl-1H-imidazol-1-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): 0.14690669
• LogD (pH = 7.4): 1.0067737
• Log P: 1.2494024
• 摩尔折射率: 107.0909 cm^3
• 极化性: 39.884804 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -4.31
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6