1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 491622
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCN2CCCC2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCN1CCCC1
• InChI: InChI=1S/C19H27FN2O2/c20-17-6-3-7-18(13-17)24-15-16-5-4-11-22(14-16)19(23)8-12-21-9-1-2-10-21/h3,6-7,13,16H,1-2,4-5,8-12,14-15H2
• InChIKey: MKZTXEDNVZRLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[3-(1-pyrrolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1198404
• LogD (pH = 7.4): 0.21300803
• Log P: 2.2484431
• 摩尔折射率: 92.8485 cm^3
• 极化性: 35.88307 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6