2-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 831907
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O3/c1-4-30-23-9-5-7-19(13-23)16-26-11-6-8-22(18-26)27-12-10-20-14-24(28-2)25(29-3)15-21(20)17-27/h5,7,9,13-15,22H,4,6,8,10-12,16-18H2,1-3H3
• InChIKey: DMSXVDHCTWRCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(3-ethoxybenzyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.90820974
• LogD (pH = 7.4): 2.6113427
• Log P: 4.0470076
• 摩尔折射率: 121.8914 cm^3
• 极化性: 47.41402 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 4.53
• LOG S: -2.8
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5