N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methyl-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 687069
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)NC1CCCN(C1)Cc1ccccc1F)c1ccccc1
• InChI: InChI=1S/C25H32FN3O/c1-28-16-13-25(14-17-28,21-9-3-2-4-10-21)24(30)27-22-11-7-15-29(19-22)18-20-8-5-6-12-23(20)26/h2-6,8-10,12,22H,7,11,13-19H2,1H3,(H,27,30)
• InChIKey: VUOVPTGPSWPJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methyl-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methyl-4-phenylpiperidine-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-methyl-4-phenyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0301269
• LogD (pH = 7.4): 2.127279
• Log P: 3.721216
• 摩尔折射率: 119.7442 cm^3
• 极化性: 46.31429 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.47
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5