ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 717908
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: N1(C(=O)OCC)CCN(C2CN(CC3=Cc4c(OC3)ccc(c4)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C22H30ClN3O3/c1-2-28-22(27)26-10-8-25(9-11-26)20-4-3-7-24(15-20)14-17-12-18-13-19(23)5-6-21(18)29-16-17/h5-6,12-13,20H,2-4,7-11,14-16H2,1H3
• InChIKey: WITDILJSJTVVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09665766
• LogD (pH = 7.4): 1.8735843
• Log P: 2.9864209
• 摩尔折射率: 115.9065 cm^3
• 极化性: 44.935482 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.84
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3