4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 595887
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)O)CCC1)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21-7-5-18(6-8-21)16-23-14-9-20(10-15-23)25-13-3-4-19(17-25)22(27)24-11-1-2-12-24/h5-8,19-20,26H,1-4,9-17H2
• InChIKey: DIOQEGKIHSALII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.376174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9319558
• LogD (pH = 7.4): -0.799535
• Log P: 0.9807213
• 摩尔折射率: 109.4172 cm^3
• 极化性: 42.47205 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: 2.1
• LOG S: -3.12
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4