N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 527062
• 分子式: C29H38FN3O2
• 平均质量: 479.6293232
• 单一同位素质量: 479.29480569
• SMILES: N(C(C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1ccc(F)cc1)(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H38FN3O2/c1-21(8-11-24-19-31-27-7-5-4-6-26(24)27)33-16-14-23(15-17-33)28(32(2)29(34)20-35-3)18-22-9-12-25(30)13-10-22/h4-7,9-10,12-13,19,21,23,28,31H,8,11,14-18,20H2,1-3H3
• InChIKey: XABFNTDFEFFLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 17.303278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4900949
• LogD (pH = 7.4): 2.6041582
• Log P: 4.9189925
• 摩尔折射率: 139.7099 cm^3
• 极化性: 55.028324 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.23
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 9