1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 389863
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCOCCC1
• InChI: InChI=1S/C18H25FN2O3/c19-16-5-3-15(4-6-16)13-21-9-1-7-18(23,17(21)22)14-20-8-2-11-24-12-10-20/h3-6,23H,1-2,7-14H2
• InChIKey: RDAMAUMAUYMGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.00889
• LogD (pH = 7.4): -0.3054573
• Log P: 1.0208063
• 摩尔折射率: 90.0005 cm^3
• 极化性: 34.704594 Å^3
• 极化表面积: 53.01 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: 1.63
• LOG S: -1.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4