(3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 558059
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: c1(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1)F
• InChI: InChI=1S/C19H29FN2O2/c1-24-16-6-7-17(20)15(12-16)13-21-11-8-18(19(23)14-21)22-9-4-2-3-5-10-22/h6-7,12,18-19,23H,2-5,8-11,13-14H2,1H3/t18-,19-/m1/s1
• InChIKey: FKDAJQCTUZFYJO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(2-fluoro-5-methoxybenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2779927
• LogD (pH = 7.4): -0.24468708
• Log P: 2.5311196
• 摩尔折射率: 94.5715 cm^3
• 极化性: 36.80828 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -1.74
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3