4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperidine

• ChemBase编号: 837088
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-26-15-14-23-10-8-19(9-11-23)21(25)24-12-6-18(7-13-24)16-17-2-4-20(22)5-3-17/h2-5,18-19H,6-16H2,1H3
• InChIKey: IRSXQACMNRGNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.3071738
• LogD (pH = 7.4): 1.3994334
• Log P: 2.715174
• 摩尔折射率: 102.6321 cm^3
• 极化性: 39.499252 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3