1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 765369
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(F)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32FN3O/c23-20-7-3-5-18(15-20)16-24-13-8-21(9-14-24)26-12-4-6-19(17-26)22(27)25-10-1-2-11-25/h3,5,7,15,19,21H,1-2,4,6,8-14,16-17H2
• InChIKey: JHDOJOWPRTYAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-fluorobenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1591854
• LogD (pH = 7.4): -0.31688088
• Log P: 2.3593757
• 摩尔折射率: 107.6527 cm^3
• 极化性: 41.51469 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4