methyl 4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 570025
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H33N3O3/c1-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)22-6-5-13-26(19-22)18-20-9-11-21(12-10-20)25(29)31-2/h3-4,7-12,22H,5-6,13-19H2,1-2H3
• InChIKey: VKPJUOMFHQUOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78531873
• LogD (pH = 7.4): 2.5258732
• Log P: 3.982897
• 摩尔折射率: 124.8681 cm^3
• 极化性: 48.01167 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.2
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5