2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 321290
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCC1OCCC1)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)NCC1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-23-12-10-19(11-13-23)24(14-9-18-6-3-2-4-7-18)17-21(25)22-16-20-8-5-15-26-20/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,22,25)
• InChIKey: QCANDHUBXIPHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~2~-(1-methyl-4-piperidinyl)-N~2~-(2-phenylethyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.803435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7934031
• LogD (pH = 7.4): -0.31687936
• Log P: 1.5434157
• 摩尔折射率: 105.865 cm^3
• 极化性: 41.37503 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: 1.84
• LOG S: -3.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8