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

• ChemBase编号: 573418
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N(Cc2cscc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C24H28N4OS/c1-16-21-12-19-4-3-5-20(19)13-22(21)26-24(25-16)28-9-6-18(7-10-28)23(29)27(2)14-17-8-11-30-15-17/h8,11-13,15,18H,3-7,9-10,14H2,1-2H3
• InChIKey: VGVBCKOHLMIKDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.399206
• LogD (pH = 7.4): 4.566754
• Log P: 4.569383
• 摩尔折射率: 122.3637 cm^3
• 极化性: 47.038143 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4