N-[(2,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 702087
• 分子式: C19H27F2N3O
• 平均质量: 351.4339864
• 单一同位素质量: 351.21221894
• SMILES: N1(CC(C(=O)NCc2c(ccc(c2)F)F)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C19H27F2N3O/c1-23-9-6-17(7-10-23)24-8-2-3-14(13-24)19(25)22-12-15-11-16(20)4-5-18(15)21/h4-5,11,14,17H,2-3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: YWINVRSXVHZZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(2,5-difluorobenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.392749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2493336
• LogD (pH = 7.4): -1.0447668
• Log P: 1.8726041
• 摩尔折射率: 95.4314 cm^3
• 极化性: 36.40669 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4