N-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 640877
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(CCN1CC(CC=C)(CO)CCC1)NCc1ccc(F)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-2-9-19(15-23)10-3-11-22(14-19)12-8-18(24)21-13-16-4-6-17(20)7-5-16/h2,4-7,23H,1,3,8-15H2,(H,21,24)
• InChIKey: AAFFANCAWYENGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]propanamide
• 别名: 3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.796942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2729332
• LogD (pH = 7.4): 0.08160133
• Log P: 2.086792
• 摩尔折射率: 94.3525 cm^3
• 极化性: 36.303368 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8