1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 581059
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(CN3CCCC3)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C25H30FN3O2/c26-23-6-2-1-5-21(23)17-29-18-22(11-12-24(29)30)25(31)27-15-19-7-9-20(10-8-19)16-28-13-3-4-14-28/h1-2,5-10,22H,3-4,11-18H2,(H,27,31)
• InChIKey: TUIPFHWJBFNXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[4-(1-pyrrolidinylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.013255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5269391
• LogD (pH = 7.4): 0.8509204
• Log P: 2.8228633
• 摩尔折射率: 120.0857 cm^3
• 极化性: 45.990116 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7