2-chloro-4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 627212
• 分子式: C22H32ClN3O2
• 平均质量: 405.96138
• 单一同位素质量: 405.21830496
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc(c(cc3)O)Cl)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H32ClN3O2/c23-20-15-17(3-4-21(20)27)16-24-11-7-19(8-12-24)25-13-5-18(6-14-25)22(28)26-9-1-2-10-26/h3-4,15,18-19,27H,1-2,5-14,16H2
• InChIKey: UPMWPMZXIFYRGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9003863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5733385
• LogD (pH = 7.4): 0.47790477
• Log P: 1.0234557
• 摩尔折射率: 114.376 cm^3
• 极化性: 44.353977 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.82
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4