1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 561338
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C1(c2cc(F)ccc2)(CN2CCC(N3CCCC3)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H29FN2O/c21-18-5-3-4-17(14-18)20(8-13-24-16-20)15-22-11-6-19(7-12-22)23-9-1-2-10-23/h3-5,14,19H,1-2,6-13,15-16H2
• InChIKey: ISJCJNUFDJTTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7511163
• LogD (pH = 7.4): -0.7200343
• Log P: 2.4104054
• 摩尔折射率: 96.2282 cm^3
• 极化性: 37.236656 Å^3
• 极化表面积: 15.71 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: 2.71
• LOG S: -2.93
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4