2-methyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 410184
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H26N4O2/c1-14-20-17-6-5-15(12-18(17)21-14)19(24)23-7-3-2-4-16(23)13-22-8-10-25-11-9-22/h5-6,12,16H,2-4,7-11,13H2,1H3,(H,20,21)
• InChIKey: HUPGOKMAKLLMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.201712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0076777865
• LogD (pH = 7.4): 1.3193346
• Log P: 1.3908384
• 摩尔折射率: 97.1868 cm^3
• 极化性: 38.416496 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3