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

• ChemBase编号: 618767
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(O)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21-7-3-5-18(15-21)16-23-13-8-20(9-14-23)25-12-4-6-19(17-25)22(27)24-10-1-2-11-24/h3,5,7,15,19-20,26H,1-2,4,6,8-14,16-17H2
• InChIKey: ATZHYJURNAYODS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.314836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6938243
• LogD (pH = 7.4): -0.724154
• Log P: 0.9500571
• 摩尔折射率: 109.4172 cm^3
• 极化性: 42.47208 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