2-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 476379
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O3/c28-17-18-30-23-5-3-20(4-6-23)19-25-13-9-22(10-14-25)26-15-7-21(8-16-26)24(29)27-11-1-2-12-27/h3-6,21-22,28H,1-2,7-19H2
• InChIKey: RLNFAOWNQBEZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(4-{[4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5642984
• LogD (pH = 7.4): -1.286973
• Log P: 1.212993
• 摩尔折射率: 120.3458 cm^3
• 极化性: 46.84366 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7