3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 520020
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)CCC(=O)Nc2ccc(cc2C)F)nc2c1cccc2
• InChI: InChI=1S/C25H31FN4O/c1-3-30-23-9-5-4-8-22(23)27-24(30)17-29-14-6-7-19(16-29)10-13-25(31)28-21-12-11-20(26)15-18(21)2/h4-5,8-9,11-12,15,19H,3,6-7,10,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: FPIXIFDMVAIYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5165203
• LogD (pH = 7.4): 4.229077
• Log P: 4.729211
• 摩尔折射率: 123.4994 cm^3
• 极化性: 47.82691 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6