N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide

• ChemBase编号: 417845
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC(COc2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)O
• InChI: InChI=1S/C28H34N4O4/c1-18-25-13-20-5-3-6-21(20)14-26(25)31-28(30-18)32-11-9-19(10-12-32)27(34)29-16-22(33)17-36-24-8-4-7-23(15-24)35-2/h4,7-8,13-15,19,22,33H,3,5-6,9-12,16-17H2,1-2H3,(H,29,34)
• InChIKey: WICHYXAUCLHASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5266583
• LogD (pH = 7.4): 3.694206
• Log P: 3.6968355
• 摩尔折射率: 138.7265 cm^3
• 极化性: 54.045715 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.78
• LOG S: -6.73
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7