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

• ChemBase编号: 767582
• 分子式: C24H28F2N4O
• 平均质量: 426.5021264
• 单一同位素质量: 426.22311798
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H28F2N4O/c1-29-22-7-3-2-6-21(22)28-23(29)16-30-12-4-5-17(15-30)9-11-24(31)27-14-18-8-10-19(25)20(26)13-18/h2-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,1H3,(H,27,31)
• InChIKey: FOZYFSRDRWWQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.9802 cm^3
• 极化性: 45.715786 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
• Acid pKa: 14.310571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5487285
• LogD (pH = 7.4): 3.245718
• Log P: 3.7085884

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.52