ethyl 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 787601
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc4c(c(c3)OC)OCO4)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O5/c1-3-27-21(25)24-9-7-23(8-10-24)17-5-4-6-22(14-17)13-16-11-18(26-2)20-19(12-16)28-15-29-20/h11-12,17H,3-10,13-15H2,1-2H3
• InChIKey: JIAMZRYDJDPEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7713445
• LogD (pH = 7.4): 1.0188566
• Log P: 1.9145268
• 摩尔折射率: 108.7546 cm^3
• 极化性: 42.773174 Å^3
• 极化表面积: 63.71 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.51
• 极化表面积: 63.71 Å^2
• 可自由旋转的化学键: 3