1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 370480
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-17(15(2)27-24-14)9-10-21(26)25-11-5-6-16(13-25)12-20-22-18-7-3-4-8-19(18)23-20/h3-4,7-8,16H,5-6,9-13H2,1-2H3,(H,22,23)
• InChIKey: GASJYAHJVSLJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 2-({1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

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): 2.1018608
• LogD (pH = 7.4): 2.3329952
• Log P: 2.3370295
• 摩尔折射率: 104.4109 cm^3
• 极化性: 40.79525 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5