2-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 641720
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-27-18-22-14-19(9-10-24(22)28-2)15-25-12-5-8-23(17-25)26-13-11-20-6-3-4-7-21(20)16-26/h3-4,6-7,9-10,14,23H,5,8,11-13,15-18H2,1-2H3
• InChIKey: XRPGIDUCVSFZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-methoxy-3-(methoxymethyl)benzyl]-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): 0.77177536
• LogD (pH = 7.4): 2.5257118
• Log P: 3.8813188
• 摩尔折射率: 115.7835 cm^3
• 极化性: 44.924908 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.8
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4