4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 782476
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-2-11-21-19(25)23-12-9-15(10-13-23)5-8-18(24)22-14-16-3-6-17(20)7-4-16/h2-4,6-7,15H,1,5,8-14H2,(H,21,25)(H,22,24)
• InChIKey: WPUFCZJPLPCZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.718319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.028633
• LogD (pH = 7.4): 2.0286334
• Log P: 2.0286334
• 摩尔折射率: 96.1013 cm^3
• 极化性: 36.520844 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7