1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 518604
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(C(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H29N3O4/c1-27-17-10-14-5-9-23(12-15(14)11-18(17)28-2)16-4-3-8-24(13-16)20(26)21(6-7-21)19(22)25/h10-11,16H,3-9,12-13H2,1-2H3,(H2,22,25)
• InChIKey: OQHIYYKQKDVTDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.005964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9444738
• LogD (pH = 7.4): 0.70271957
• Log P: 1.0708525
• 摩尔折射率: 105.7778 cm^3
• 极化性: 41.002666 Å^3
• 极化表面积: 85.1 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: 0.27
• LOG S: -3.56
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5