6,7-dimethoxy-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 725057
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-26-21-11-18-7-10-25(15-19(18)12-22(21)27-2)20-6-4-9-24(16-20)14-17-5-3-8-23-13-17/h3,5,8,11-13,20H,4,6-7,9-10,14-16H2,1-2H3
• InChIKey: VPUFHUOAVIPASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(3-pyridinylmethyl)-3-piperidinyl]-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): -0.36684012
• LogD (pH = 7.4): 1.3945869
• Log P: 2.6301982
• 摩尔折射率: 108.5227 cm^3
• 极化性: 42.15245 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -1.43
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3