2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 769673
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-13-18(14-23-20)21(26)24-11-8-19(9-12-24)25-10-7-16-5-3-4-6-17(16)15-25/h3-6,13-14,19H,2,7-12,15H2,1H3
• InChIKey: RBXKLHDYMWLPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9355833
• LogD (pH = 7.4): 0.7687792
• Log P: 2.2444303
• 摩尔折射率: 104.2187 cm^3
• 极化性: 39.29606 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3