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

• ChemBase编号: 466291
• 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(CC1CN(CCc3ccc(cc3)OC)CCC1)C)cccc2OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• InChI: InChI=1S/C27H36N2O3/c1-28(18-23-16-24-7-4-8-26(31-3)27(24)32-20-23)17-22-6-5-14-29(19-22)15-13-21-9-11-25(30-2)12-10-21/h4,7-12,16,22H,5-6,13-15,17-20H2,1-3H3
• InChIKey: QPIGYWBQQPIOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(8-methoxy-2H-chromen-3-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2662662
• LogD (pH = 7.4): 1.3604805
• Log P: 4.0748096
• 摩尔折射率: 131.6422 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: 4.6
• LOG S: -3.45
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7