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

• ChemBase编号: 634386
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C27H36N2O2/c1-21-8-3-5-10-24(21)19-28-15-13-23(14-16-28)18-29(20-25-11-7-17-31-25)27(30)26-12-6-4-9-22(26)2/h3-6,8-10,12,23,25H,7,11,13-20H2,1-2H3
• InChIKey: GNGYPHJCPOUSQA-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)benzamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6360958
• LogD (pH = 7.4): 3.1203494
• Log P: 4.9285502
• 摩尔折射率: 128.1486 cm^3
• 极化性: 49.162556 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: 4.89
• LOG S: -4.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7