N-[(5-fluoro-2-methylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 455534
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(CC(C(=O)NCc2c(ccc(c2)F)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H34FN3O/c1-16(2)25-11-8-21(9-12-25)26-10-4-5-18(15-26)22(27)24-14-19-13-20(23)7-6-17(19)3/h6-7,13,16,18,21H,4-5,8-12,14-15H2,1-3H3,(H,24,27)
• InChIKey: JZJIFWWUXXOWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.024709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5494466
• LogD (pH = 7.4): -0.10853906
• Log P: 3.0167065
• 摩尔折射率: 109.4236 cm^3
• 极化性: 42.165752 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4