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

• ChemBase编号: 517406
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O2/c1-28-24-10-4-8-21-14-19(18-29-25(21)24)15-26-12-5-9-23(17-26)27-13-11-20-6-2-3-7-22(20)16-27/h2-4,6-8,10,14,23H,5,9,11-13,15-18H2,1H3
• InChIKey: ANBIKPYWPFPSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92331827
• LogD (pH = 7.4): 2.705579
• Log P: 3.9389536
• 摩尔折射率: 118.7936 cm^3
• 极化性: 45.8676 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.15
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3