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

• ChemBase编号: 426908
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C22H35N3O/c1-17(2)24-13-10-21(11-14-24)25-12-6-9-20(16-25)22(26)23-15-19-8-5-4-7-18(19)3/h4-5,7-8,17,20-21H,6,9-16H2,1-3H3,(H,23,26)
• InChIKey: QLRXRIJGYXFWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.760194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6968222
• LogD (pH = 7.4): -0.26437515
• Log P: 2.8740046
• 摩尔折射率: 109.2072 cm^3
• 极化性: 42.541767 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: 3.29
• LOG S: -2.92
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4