N-cyclopropyl-3-fluoro-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 357934
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C24H29FN2O2/c1-26-12-4-6-19(15-26)17-29-23-9-2-5-18(13-23)16-27(22-10-11-22)24(28)20-7-3-8-21(25)14-20/h2-3,5,7-9,13-14,19,22H,4,6,10-12,15-17H2,1H3
• InChIKey: RUJCWKGEXZAHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-fluoro-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-fluoro-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-3-fluoro-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.780802
• LogD (pH = 7.4): 2.3801153
• Log P: 3.9752703
• 摩尔折射率: 113.6035 cm^3
• 极化性: 43.402405 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7