ethyl 4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate

• ChemBase编号: 437608
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O5/c1-4-29-22(27)25-13-7-17(8-14-25)23-21(26)16-5-6-19(20(15-16)28-3)30-18-9-11-24(2)12-10-18/h5-6,15,17-18H,4,7-14H2,1-3H3,(H,23,26)
• InChIKey: HAPXTFWKMQZWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate
• 别名: ethyl 4-({3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.800686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8414348
• LogD (pH = 7.4): -0.08190065
• Log P: 0.9888253
• 摩尔折射率: 114.5051 cm^3
• 极化性: 44.141727 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.83
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4