4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide

• ChemBase编号: 323668
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N)CN(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)CCO1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCOC(C2)C(=O)N)c(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-4-6-23(7-5-15)12-18-11-19(17(3)10-16(18)2)13-24-8-9-26-20(14-24)21(22)25/h10-11,15,20H,4-9,12-14H2,1-3H3,(H2,22,25)
• InChIKey: CRGHPZKYTDOCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide
• IUPAC传统名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide
• 别名: 4-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.750041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.963633
• LogD (pH = 7.4): 0.5450061
• Log P: 2.684764
• 摩尔折射率: 106.643 cm^3
• 极化性: 41.28926 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 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: 58.8 Å^2
• 可自由旋转的化学键: 5