1-(3-chlorophenyl)-4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 406734
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H32ClN3O2/c1-29-23-10-3-6-19(24(23)30-2)17-26-11-5-9-22(18-26)28-14-12-27(13-15-28)21-8-4-7-20(25)16-21/h3-4,6-8,10,16,22H,5,9,11-15,17-18H2,1-2H3
• InChIKey: FOXYTLHYKXVJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(2,3-dimethoxybenzyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3590621
• LogD (pH = 7.4): 3.1637895
• Log P: 4.4257936
• 摩尔折射率: 124.1108 cm^3
• 极化性: 47.970234 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.54
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4