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

• ChemBase编号: 653370
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C26H34N4O2/c1-4-30-23-10-6-5-9-22(23)27-26(30)18-28-12-7-8-21(17-28)29-13-11-19-14-24(31-2)25(32-3)15-20(19)16-29/h5-6,9-10,14-15,21H,4,7-8,11-13,16-18H2,1-3H3
• InChIKey: KGHDVUBWMUTBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1906517
• LogD (pH = 7.4): 3.0217412
• Log P: 3.7877793
• 摩尔折射率: 128.5624 cm^3
• 极化性: 50.996227 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.27
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3