2-(dimethylamino)-2-(2-methylphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 520103
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(NC(=O)C(c2c(C)cccc2)N(C)C)CC1)N1CCOCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-16-6-4-5-7-18(16)19(23(2)3)20(26)22-17-8-10-24(11-9-17)21(27)25-12-14-28-15-13-25/h4-7,17,19H,8-15H2,1-3H3,(H,22,26)
• InChIKey: LVVBEOWXSSZICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.421495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2151355
• LogD (pH = 7.4): 0.38067317
• Log P: 0.68374366
• 摩尔折射率: 109.4576 cm^3
• 极化性: 42.192524 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4