N-{3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 458721
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C25H31N3O4/c1-17(29)26-21-7-4-6-19(12-21)25(30)28-10-5-8-22(16-28)27-11-9-18-13-23(31-2)24(32-3)14-20(18)15-27/h4,6-7,12-14,22H,5,8-11,15-16H2,1-3H3,(H,26,29)
• InChIKey: SDJUOYZVRVOYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49735588
• LogD (pH = 7.4): 2.1144764
• Log P: 2.4421768
• 摩尔折射率: 125.8717 cm^3
• 极化性: 47.39288 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.51
• LOG S: -4.44
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3