3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 734026
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H31FN2O/c23-21-9-6-19(7-10-21)16-24-22(26)11-8-18-12-14-25(15-13-18)17-20-4-2-1-3-5-20/h1-2,6-7,9-10,18,20H,3-5,8,11-17H2,(H,24,26)
• InChIKey: WIINEIWPOWENAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.993089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44255573
• LogD (pH = 7.4): 0.9197636
• Log P: 3.9327204
• 摩尔折射率: 105.9556 cm^3
• 极化性: 40.475506 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.29
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7