3-{[(cyclopropylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 865675
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC1CC1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-15-5-6-16(19)14(9-15)11-21-8-2-7-18(23,17(21)22)12-20-10-13-3-4-13/h5-6,9,13,20,23H,2-4,7-8,10-12H2,1H3
• InChIKey: HKDFMINIZVAMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(cyclopropylmethyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4592285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7575076
• LogD (pH = 7.4): -0.68310547
• Log P: 1.4192051
• 摩尔折射率: 89.1711 cm^3
• 极化性: 34.688023 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7