2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide

• ChemBase编号: 660116
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(c3occc3)ccc2)CC1)Cc1ccc(F)cc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C29H34FN3O3/c1-31(2)20-28(34)32(3)26(18-21-9-11-25(30)12-10-21)22-13-15-33(16-14-22)29(35)24-7-4-6-23(19-24)27-8-5-17-36-27/h4-12,17,19,22,26H,13-16,18,20H2,1-3H3
• InChIKey: BFEPMLXPXNKCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide
• 别名: N~1~-(2-(4-fluorophenyl)-1-{1-[3-(2-furyl)benzoyl]-4-piperidinyl}ethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8097457
• LogD (pH = 7.4): 3.4466596
• Log P: 3.8001132
• 摩尔折射率: 139.6804 cm^3
• 极化性: 54.3226 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.35
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 7