N-{3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 330862
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-34-26-15-20-8-12-32(19-22(20)16-27(26)35-2)24-9-13-31(14-10-24)25-7-3-6-23(17-25)30-28(33)21-5-4-11-29-18-21/h3-7,11,15-18,24H,8-10,12-14,19H2,1-2H3,(H,30,33)
• InChIKey: CGFLIQHSEFCEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• 别名: N-{3-[4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6584612
• LogD (pH = 7.4): 2.4317203
• Log P: 3.4313273
• 摩尔折射率: 140.1629 cm^3
• 极化性: 52.529724 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.41
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4