[(8-methoxy-2H-chromen-3-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 513443
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: O1c2c(C=C(C1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)cccc2OC
• Canonical SMILES: COc1ccc(cc1)CCN(CC1=Cc2c(OC1)c(OC)ccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C27H36N2O3/c1-28-14-11-22(12-15-28)18-29(16-13-21-7-9-25(30-2)10-8-21)19-23-17-24-5-4-6-26(31-3)27(24)32-20-23/h4-10,17,22H,11-16,18-20H2,1-3H3
• InChIKey: XCPGQNFXXDZLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.64713
• LogD (pH = 7.4): 0.09841183
• Log P: 4.0332527
• 摩尔折射率: 131.741 cm^3
• 极化性: 50.94889 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.13
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7