N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 507199
• 分子式: C29H38FN3O3
• 平均质量: 495.6287232
• 单一同位素质量: 495.28972031
• SMILES: C(=O)(N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H38FN3O3/c1-31(28(34)21-36-2)27(20-22-6-10-25(30)11-7-22)23-14-18-33(19-15-23)29(35)24-8-12-26(13-9-24)32-16-4-3-5-17-32/h6-13,23,27H,3-5,14-21H2,1-2H3
• InChIKey: VRKSINOQGNXCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9705877
• LogD (pH = 7.4): 3.9852412
• Log P: 3.9854312
• 摩尔折射率: 141.7483 cm^3
• 极化性: 53.45948 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7