ethyl 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 756093
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N4O4/c1-3-29-20(26)15-22-21(27)25-10-4-5-18(16-25)24-13-11-23(12-14-24)17-6-8-19(28-2)9-7-17/h6-9,18H,3-5,10-16H2,1-2H3,(H,22,27)
• InChIKey: AEWTWDSEPACHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.882135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7865966
• LogD (pH = 7.4): 0.9056742
• Log P: 1.3526572
• 摩尔折射率: 111.6771 cm^3
• 极化性: 42.969494 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.18
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4