3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 532099
• 分子式: C21H31ClFN3O
• 平均质量: 395.9417432
• 单一同位素质量: 395.21396853
• SMILES: c1(CN2CCC(CCC(=O)N3CCN(CC3)CC)CC2)c(F)cccc1Cl
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H31ClFN3O/c1-2-24-12-14-26(15-13-24)21(27)7-6-17-8-10-25(11-9-17)16-18-19(22)4-3-5-20(18)23/h3-5,17H,2,6-16H2,1H3
• InChIKey: NADXEBYPFYBPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6628117
• LogD (pH = 7.4): 2.5570128
• Log P: 3.212007
• 摩尔折射率: 109.5942 cm^3
• 极化性: 42.28522 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5