N-[2-(dimethylamino)ethyl]-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 682197
• 分子式: C20H32FN3O2
• 平均质量: 365.4853832
• 单一同位素质量: 365.2478555
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C20H32FN3O2/c1-23(2)13-10-22-20(25)7-4-16-8-11-24(12-9-16)15-17-5-6-18(26-3)14-19(17)21/h5-6,14,16H,4,7-13,15H2,1-3H3,(H,22,25)
• InChIKey: FLHLLXZPGRECMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

Provided by Chembridge

• LOG S: -1.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.76

JChem

• 摩尔折射率: 103.5763 cm^3
• 极化性: 39.969307 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.646071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.366125
• LogD (pH = 7.4): 0.15163283
• Log P: 2.041332