1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 375562
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c1-3-24-15-11-22-21(24)17-8-12-25(13-9-17)20(27)10-14-26-16(2)23-18-6-4-5-7-19(18)26/h4-7,11,15,17H,3,8-10,12-14H2,1-2H3
• InChIKey: VCWSJRROYCXZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45247936
• LogD (pH = 7.4): 1.7619816
• Log P: 1.8164313
• 摩尔折射率: 105.5425 cm^3
• 极化性: 41.632725 Å^3
• 极化表面积: 55.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 55.95 Å^2