ethyl 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)amino]acetate

• ChemBase编号: 608646
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H33N3O5/c1-5-29-20(25)14-22-21(26)24-11-6-7-17(15-24)23(2)12-10-16-8-9-18(27-3)19(13-16)28-4/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: VUYGGJVQZDUWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)amino]acetate
• IUPAC传统名: ethyl 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonylamino)acetate
• 别名: ethyl N-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.851676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6771101
• LogD (pH = 7.4): -0.039510626
• Log P: 1.4698805
• 摩尔折射率: 110.9593 cm^3
• 极化性: 43.163498 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.81
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6