methyl 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 671010
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-25-19(24)10-4-9-18(23)22-11-5-6-14(13-22)12-17-20-15-7-2-3-8-16(15)21-17/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,20,21)
• InChIKey: WKVSIBYUNGUZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5428548
• LogD (pH = 7.4): 1.773936
• Log P: 1.7779696
• 摩尔折射率: 94.1682 cm^3
• 极化性: 37.983936 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7