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

• ChemBase编号: 751785
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(=C)C)CC1
• Canonical SMILES: CC(=C)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O/c1-18(2)16-24-23(27)20-8-14-26(15-9-20)22-10-12-25(13-11-22)17-21-7-5-4-6-19(21)3/h4-7,20,22H,1,8-17H2,2-3H3,(H,24,27)
• InChIKey: YWZVIFYGZCYDFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.931794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3944538
• LogD (pH = 7.4): 0.09066255
• Log P: 2.9193254
• 摩尔折射率: 113.6385 cm^3
• 极化性: 44.150887 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6