2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 432814
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)CC)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-24-15-17-7-4-3-6-16(17)14-19(24)20(26)25-12-8-18(9-13-25)27-21-22-10-5-11-23-21/h3-7,10-11,18-19H,2,8-9,12-15H2,1H3
• InChIKey: RMUBMUQWQVVNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-ethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-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): 0.04709673
• LogD (pH = 7.4): 1.6888897
• Log P: 2.049175
• 摩尔折射率: 104.6989 cm^3
• 极化性: 40.34713 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4