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

• ChemBase编号: 373768
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C2CN(Cc3cc(ccc3)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H33N3O/c1-20-5-3-6-21(17-20)18-25-12-4-7-23(19-25)27-15-13-26(14-16-27)22-8-10-24(28-2)11-9-22/h3,5-6,8-11,17,23H,4,7,12-16,18-19H2,1-2H3
• InChIKey: VEUNYZWAONCPJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9721161
• LogD (pH = 7.4): 2.5322764
• Log P: 4.4928417
• 摩尔折射率: 117.884 cm^3
• 极化性: 45.396915 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: 4.29
• LOG S: -3.27
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4