N-methyl-N-{2-phenyl-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 371781
• 分子式: C29H31N3OS
• 平均质量: 469.64094
• 单一同位素质量: 469.21878363
• SMILES: C(=O)(N(C(C1CCN(Cc2c3ncccc3ccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1nccc2)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C29H31N3OS/c1-31(29(33)27-13-7-19-34-27)26(20-22-8-3-2-4-9-22)23-14-17-32(18-15-23)21-25-11-5-10-24-12-6-16-30-28(24)25/h2-13,16,19,23,26H,14-15,17-18,20-21H2,1H3
• InChIKey: GKMMFMSAUYZTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(8-quinolinylmethyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.402617
• LogD (pH = 7.4): 3.9739668
• Log P: 5.6265554
• 摩尔折射率: 139.6605 cm^3
• 极化性: 55.050106 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7