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

• ChemBase编号: 653765
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N)CN(Cc2ccc(OCC(=O)N3CCC(CC3)C)cc2)CCO1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-15-6-8-23(9-7-15)19(24)14-27-17-4-2-16(3-5-17)12-22-10-11-26-18(13-22)20(21)25/h2-5,15,18H,6-14H2,1H3,(H2,21,25)
• InChIKey: GSQFRBLXZOXTQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5267101
• LogD (pH = 7.4): 0.6018274
• Log P: 0.6772459
• 摩尔折射率: 102.1813 cm^3
• 极化性: 39.97894 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.54
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6