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

• ChemBase编号: 731232
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C26H33N5O/c1-21-7-2-4-10-24(21)29-17-15-28(16-18-29)22-8-6-13-30(19-22)26(32)12-14-31-20-27-23-9-3-5-11-25(23)31/h2-5,7,9-11,20,22H,6,8,12-19H2,1H3
• InChIKey: IOBYFHFHVGHMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0737579
• LogD (pH = 7.4): 3.0813522
• Log P: 3.574456
• 摩尔折射率: 129.0849 cm^3
• 极化性: 50.552322 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.29
• LOG S: -4.62
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5