1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 430687
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CCc2nccnc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1cnccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O2/c21-17-3-1-2-16(12-17)13-20(15-25)6-10-24(11-7-20)19(26)5-4-18-14-22-8-9-23-18/h1-3,8-9,12,14,25H,4-7,10-11,13,15H2
• InChIKey: LRWWKQPDQRCZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: {4-(3-fluorobenzyl)-1-[3-(2-pyrazinyl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0122745
• LogD (pH = 7.4): 1.0122792
• Log P: 1.0122792
• 摩尔折射率: 96.6974 cm^3
• 极化性: 37.241344 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.29
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6