4-(4-methylphenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine

• ChemBase编号: 541795
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC2CNCC2)CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H26N2O/c1-14-2-4-16(5-3-14)20-17-7-10-19(11-8-17)13-15-6-9-18-12-15/h2-5,15,17-18H,6-13H2,1H3
• InChIKey: NATYBOFRYNLFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine
• 别名: 4-(4-methylphenoxy)-1-(3-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6384866
• LogD (pH = 7.4): -1.801577
• Log P: 2.0571492
• 摩尔折射率: 83.2881 cm^3
• 极化性: 32.804237 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.84
• LOG S: -2.62
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4