1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 657057
• 分子式: C26H32ClN3O
• 平均质量: 438.00478
• 单一同位素质量: 437.22339034
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC3=Cc4c(OC3)ccc(c4)Cl)CCC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H32ClN3O/c1-20-5-2-3-7-25(20)30-13-11-29(12-14-30)24-6-4-10-28(18-24)17-21-15-22-16-23(27)8-9-26(22)31-19-21/h2-3,5,7-9,15-16,24H,4,6,10-14,17-19H2,1H3
• InChIKey: AMOFSDRYSWLKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(6-chloro-2H-chromen-3-yl)methyl]-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): 1.9982718
• LogD (pH = 7.4): 3.7844467
• Log P: 5.187969
• 摩尔折射率: 130.8028 cm^3
• 极化性: 50.01333 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.67
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4