N-[(3-methoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine

• ChemBase编号: 360899
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CNC1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C25H30N4O/c1-17-23-14-19-6-4-7-20(19)15-24(23)28-25(27-17)29-11-9-21(10-12-29)26-16-18-5-3-8-22(13-18)30-2/h3,5,8,13-15,21,26H,4,6-7,9-12,16H2,1-2H3
• InChIKey: XZHNHIPDQCYSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine
• 别名: N-(3-methoxybenzyl)-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2068094
• LogD (pH = 7.4): 2.4001374
• Log P: 4.561508
• 摩尔折射率: 121.88 cm^3
• 极化性: 47.585667 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.19
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4