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

• ChemBase编号: 823446
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC(=O)NC)CC2OCCC2)CC1
• Canonical SMILES: CNC(=O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-6-3-4-7-20(18)15-24-11-9-19(10-12-24)14-25(17-22(26)23-2)16-21-8-5-13-27-21/h3-4,6-7,19,21H,5,8-17H2,1-2H3,(H,23,26)
• InChIKey: NTFMNFGMKZWSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-methyl-2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• 别名: N~1~-methyl-N~2~-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.9362135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3979075
• LogD (pH = 7.4): -0.3730515
• Log P: 2.2287767
• 摩尔折射率: 110.9692 cm^3
• 极化性: 43.21582 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8