1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 716471
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-9-2-3-10-19(18)26-14-20(24)23-11-5-8-17(13-23)22-16-7-4-6-15(21)12-16/h2-4,6-7,9-10,12,17,22H,5,8,11,13-14H2,1H3
• InChIKey: MYZUUHJCPFZZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methoxyphenoxy)ethanone
• 别名: N-(3-fluorophenyl)-1-[(2-methoxyphenoxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.567783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.651358
• LogD (pH = 7.4): 2.6589637
• Log P: 2.6590617
• 摩尔折射率: 98.395 cm^3
• 极化性: 37.303524 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5