ethyl 4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 431455
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc(c(cc3)OC)COC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C22H35N3O4/c1-4-29-22(26)25-12-10-24(11-13-25)20-6-5-9-23(16-20)15-18-7-8-21(28-3)19(14-18)17-27-2/h7-8,14,20H,4-6,9-13,15-17H2,1-3H3
• InChIKey: YXUCNTVWBFPXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8533203
• LogD (pH = 7.4): 0.88761175
• Log P: 2.1670702
• 摩尔折射率: 114.5548 cm^3
• 极化性: 44.651596 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.55
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4