1-[2-(3-methylphenoxy)ethyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 519321
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C2CCN(CC2)CCOc2cc(ccc2)C)CCCC1
• Canonical SMILES: Cc1cccc(c1)OCCN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H28N2O/c1-16-5-4-6-18(15-16)21-14-13-19-11-7-17(8-12-19)20-9-2-3-10-20/h4-6,15,17H,2-3,7-14H2,1H3
• InChIKey: LGQBMGVUTMAOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methylphenoxy)ethyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[2-(3-methylphenoxy)ethyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-[2-(3-methylphenoxy)ethyl]-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): -2.0743923
• LogD (pH = 7.4): -0.25317332
• Log P: 2.780244
• 摩尔折射率: 88.5736 cm^3
• 极化性: 34.650826 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.95
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5