1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 453174
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C2CN(CC3=Cc4c(OC3)ccc(c4)OC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-30-25-9-10-26-22(17-25)16-21(20-31-26)18-27-11-5-8-24(19-27)29-14-12-28(13-15-29)23-6-3-2-4-7-23/h2-4,6-7,9-10,16-17,24H,5,8,11-15,18-20H2,1H3
• InChIKey: ULGWQMOIDSHDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6959808
• LogD (pH = 7.4): 2.4762266
• Log P: 3.9128318
• 摩尔折射率: 127.42 cm^3
• 极化性: 48.92098 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: 3.66
• LOG S: -3.38
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4