1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine

• ChemBase编号: 535851
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN2CCC(Oc3ccc(cc3)C)CC2)CCCC1)CC
• Canonical SMILES: CCN1CCCCC1CN1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H32N2O/c1-3-22-13-5-4-6-18(22)16-21-14-11-20(12-15-21)23-19-9-7-17(2)8-10-19/h7-10,18,20H,3-6,11-16H2,1-2H3
• InChIKey: HTKRWUFTNVVADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine
• 别名: 1-ethyl-2-{[4-(4-methylphenoxy)-1-piperidinyl]methyl}piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35037488
• LogD (pH = 7.4): 1.1756439
• Log P: 3.6413877
• 摩尔折射率: 97.5934 cm^3
• 极化性: 38.341946 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4