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

• ChemBase编号: 734928
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(COc3ccc(cc3)C)CCC1)cc2)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H25N3O2/c1-15-5-8-19(9-6-15)27-14-17-4-3-11-25(13-17)22(26)18-7-10-20-21(12-18)24-16(2)23-20/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: ZRWCPEZPRARQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.203982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0662112
• LogD (pH = 7.4): 3.3431935
• Log P: 3.3483512
• 摩尔折射率: 106.0256 cm^3
• 极化性: 41.608536 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4