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

• ChemBase编号: 394380
• 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(Cc2c3c(ncc2)cccc3)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccnc2c1cccc2)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C29H31N3OS/c1-31(29(33)28-12-7-19-34-28)27(20-22-8-3-2-4-9-22)23-14-17-32(18-15-23)21-24-13-16-30-26-11-6-5-10-25(24)26/h2-13,16,19,23,27H,14-15,17-18,20-21H2,1H3
• InChIKey: VNAIUOMSWMZZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(4-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): 2.3717287
• LogD (pH = 7.4): 3.9103448
• Log P: 5.6265554
• 摩尔折射率: 139.6605 cm^3
• 极化性: 55.049793 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: -4.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7