N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 318221
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H33N3O/c1-3-22-21(25)18-8-14-24(15-9-18)20-10-12-23(13-11-20)16-19-7-5-4-6-17(19)2/h4-7,18,20H,3,8-16H2,1-2H3,(H,22,25)
• InChIKey: PNZPASRSXXVDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-ethyl-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.065882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0122569
• LogD (pH = 7.4): -0.5271407
• Log P: 2.3015223
• 摩尔折射率: 104.9424 cm^3
• 极化性: 40.696533 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: 2.56
• LOG S: -3.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5