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

• ChemBase编号: 357702
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C26H31N3O3/c1-18(2)32-22-10-6-8-20(16-22)26(31)21-9-7-14-28(17-21)25(30)13-15-29-19(3)27-23-11-4-5-12-24(23)29/h4-6,8,10-12,16,18,21H,7,9,13-15,17H2,1-3H3
• InChIKey: YVTZPXILXWURPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8791738
• LogD (pH = 7.4): 3.5369704
• Log P: 3.560619
• 摩尔折射率: 124.3811 cm^3
• 极化性: 49.31341 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6