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

• ChemBase编号: 561418
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC1OCCC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C21H33N3O2/c1-17-6-3-4-7-18(17)14-24(15-20-8-5-13-26-20)21(25)16-23(2)19-9-11-22-12-10-19/h3-4,6-7,19-20,22H,5,8-16H2,1-2H3
• InChIKey: PLYKVSXJDATMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7439644
• LogD (pH = 7.4): -1.1481752
• Log P: 1.608804
• 摩尔折射率: 105.7532 cm^3
• 极化性: 41.37212 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7