methyl 4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 444194
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(CC(Nc2cc(F)ccc2)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-20(24)16-9-7-15(8-10-16)13-23-11-3-6-19(14-23)22-18-5-2-4-17(21)12-18/h2,4-5,7-10,12,19,22H,3,6,11,13-14H2,1H3
• InChIKey: YHXYWCYPZDGLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[(3-fluorophenyl)amino]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 19.984606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9829323
• LogD (pH = 7.4): 2.744376
• Log P: 3.800885
• 摩尔折射率: 98.3364 cm^3
• 极化性: 36.976753 Å^3
• 极化表面积: 41.57 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: 4.59
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5