{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 377181
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C19H28N4O4/c1-26-16-8-13-5-7-22(11-14(13)9-17(16)27-2)15-4-3-6-23(12-15)18(24)10-21-19(20)25/h8-9,15H,3-7,10-12H2,1-2H3,(H3,20,21,25)
• InChIKey: LPOUPLAJCQEOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.86129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1487103
• LogD (pH = 7.4): -0.4840573
• Log P: -0.08853682
• 摩尔折射率: 101.8184 cm^3
• 极化性: 39.20069 Å^3
• 极化表面积: 97.13 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: 2
• Log P: 0.44
• LOG S: -2.32
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5