3-(azepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 765818
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCCCC1)F
• InChI: InChI=1S/C20H29FN2O3/c1-26-17-7-8-18(21)16(13-17)14-23-12-6-9-20(25,19(23)24)15-22-10-4-2-3-5-11-22/h7-8,13,25H,2-6,9-12,14-15H2,1H3
• InChIKey: NBKGAXFYKBIDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-(azepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(1-azepanylmethyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.460409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1280693
• LogD (pH = 7.4): -0.10412319
• Log P: 2.3166106
• 摩尔折射率: 99.2668 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4