1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 683536
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H35N3O2/c1-21-7-3-4-10-25(21)30-15-13-29(14-16-30)24-9-6-12-28(19-24)18-22-17-23-8-5-11-26(31-2)27(23)32-20-22/h3-5,7-8,10-11,17,24H,6,9,12-16,18-20H2,1-2H3
• InChIKey: HTDYHDOZAPDHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2236456
• LogD (pH = 7.4): 3.0086489
• Log P: 4.4262533
• 摩尔折射率: 132.4612 cm^3
• 极化性: 50.689545 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.68
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4