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

• ChemBase编号: 330089
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: O1c2c(C=C(CN3CC(N4CCN(c5ccc(cc5)OC)CC4)CCC3)C1)cccc2OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C27H35N3O3/c1-31-25-10-8-23(9-11-25)29-13-15-30(16-14-29)24-6-4-12-28(19-24)18-21-17-22-5-3-7-26(32-2)27(22)33-20-21/h3,5,7-11,17,24H,4,6,12-16,18-20H2,1-2H3
• InChIKey: MJUUXLCCPKWKMO-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-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5627156
• LogD (pH = 7.4): 2.3514273
• Log P: 3.7551606
• 摩尔折射率: 133.8832 cm^3
• 极化性: 51.42378 Å^3
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.22
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4