methyl 5-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 518266
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O3/c1-23-17(22)9-3-8-16(21)20-10-4-7-15(12-20)19-14-6-2-5-13(18)11-14/h2,5-6,11,15,19H,3-4,7-10,12H2,1H3
• InChIKey: NRDGMKHDMNJLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(3-fluorophenyl)amino]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 19.944386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7101262
• LogD (pH = 7.4): 1.7150911
• Log P: 1.7151548
• 摩尔折射率: 86.2331 cm^3
• 极化性: 32.679356 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6