1-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 706090
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-20-8-3-5-11-23(20)27-16-14-26(15-17-27)22-10-7-13-25(19-22)18-21-9-4-6-12-24(21)28-2/h3-6,8-9,11-12,22H,7,10,13-19H2,1-2H3
• InChIKey: MXQBUTLLFIBLCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2463942
• LogD (pH = 7.4): 3.0136554
• Log P: 4.4928417
• 摩尔折射率: 117.884 cm^3
• 极化性: 45.398163 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.07
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4