1-cyclohexyl-3-(cyclopropylmethyl)-5-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 793780
• 分子式: C23H29F2N3O2
• 平均质量: 417.4920664
• 单一同位素质量: 417.22278362
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(CC1)(F)F)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C23H29F2N3O2/c24-23(25)10-12-26(13-11-23)21(29)17-8-9-19-20(14-17)27(15-16-6-7-16)22(30)28(19)18-4-2-1-3-5-18/h8-9,14,16,18H,1-7,10-13,15H2
• InChIKey: WRHRJFNDJDMDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4,4-difluoropiperidine-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(4,4-difluoropiperidin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1829724
• LogD (pH = 7.4): 4.1829724
• Log P: 4.1829724
• 摩尔折射率: 109.6572 cm^3
• 极化性: 41.498886 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -6.42
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 4