2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 372641
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N(C(=O)C(C)C)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C23H36N2O2/c1-18(2)23(26)25(17-22-9-6-14-27-22)15-20-10-12-24(13-11-20)16-21-8-5-4-7-19(21)3/h4-5,7-8,18,20,22H,6,9-17H2,1-3H3
• InChIKey: JLMDSGVTYFRGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51202154
• LogD (pH = 7.4): 1.9962755
• Log P: 3.8044763
• 摩尔折射率: 111.6383 cm^3
• 极化性: 43.53491 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6