3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 691699
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-23-19-7-3-2-6-18(19)22-20(23)16-24-10-4-5-17(15-24)8-9-21(26)25-11-13-27-14-12-25/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: VPSQPLIOTOHYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1-methyl-2-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4559731
• LogD (pH = 7.4): 1.2410166
• Log P: 1.7038869
• 摩尔折射率: 105.906 cm^3
• 极化性: 42.31703 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5