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

• ChemBase编号: 692399
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3c(O)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccc1O)N1CCCC1
• InChI: InChI=1S/C23H28N2O3/c26-22-6-2-1-5-19(22)17-24-15-11-21(12-16-24)28-20-9-7-18(8-10-20)23(27)25-13-3-4-14-25/h1-2,5-10,21,26H,3-4,11-17H2
• InChIKey: BOELPFTZFAJDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19080982
• LogD (pH = 7.4): 1.394457
• Log P: 2.1185246
• 摩尔折射率: 110.9786 cm^3
• 极化性: 42.514744 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5