propyl 4-{[3-(3-fluorophenyl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 358798
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)OCCC)CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-2-13-28-22(27)25-11-9-16(10-12-25)21(26)24-20-8-4-6-18(15-20)17-5-3-7-19(23)14-17/h3-8,14-16H,2,9-13H2,1H3,(H,24,26)
• InChIKey: ZVIGWDSPTWLQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{[3-(3-fluorophenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: propyl 4-{[3-(3-fluorophenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: propyl 4-{[(3'-fluorobiphenyl-3-yl)amino]carbonyl}piperidine-1-carboxylate

理论计算性质

JChem

• 摩尔折射率: 107.1673 cm^3
• 极化性: 41.704647 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.884945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.213025
• LogD (pH = 7.4): 4.213025
• Log P: 4.213025

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.44