1-(3-chlorophenyl)-4-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 567824
• 分子式: C25H34ClN3O2
• 平均质量: 444.00936
• 单一同位素质量: 443.23395502
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3cc(c(cc3)OC)OCC)CCC2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H34ClN3O2/c1-3-31-25-16-20(9-10-24(25)30-2)18-27-11-5-8-23(19-27)29-14-12-28(13-15-29)22-7-4-6-21(26)17-22/h4,6-7,9-10,16-17,23H,3,5,8,11-15,18-19H2,1-2H3
• InChIKey: YFCAYEMZAKJYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6327243
• LogD (pH = 7.4): 3.4104984
• Log P: 4.7826014
• 摩尔折射率: 128.8594 cm^3
• 极化性: 49.812496 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.03
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4