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

• ChemBase编号: 713118
• 分子式: C23H28ClFN2O2
• 平均质量: 418.9320232
• 单一同位素质量: 418.18233405
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClFN2O2/c1-29-21-7-6-19(22(25)14-21)16-27-11-9-17(10-12-27)5-8-23(28)26-15-18-3-2-4-20(24)13-18/h2-4,6-7,13-14,17H,5,8-12,15-16H2,1H3,(H,26,28)
• InChIKey: NDLOLLVXTCCZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8318974
• LogD (pH = 7.4): 3.6011615
• Log P: 4.3512053
• 摩尔折射率: 114.9746 cm^3
• 极化性: 44.37775 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.86
• LOG S: -4.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7