2,4-bis(propan-2-yl)-6-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol

• ChemBase编号: 772321
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CCN(CC2)C2CCNC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)N1CCN(CC1)C1CNCC1)O)C
• InChI: InChI=1S/C21H33N3O2/c1-14(2)16-11-18(15(3)4)20(25)19(12-16)21(26)24-9-7-23(8-10-24)17-5-6-22-13-17/h11-12,14-15,17,22,25H,5-10,13H2,1-4H3
• InChIKey: JOALCNGFHLHQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-bis(propan-2-yl)-6-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 2,4-diisopropyl-6-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• 别名: 2,4-diisopropyl-6-[(4-pyrrolidin-3-ylpiperazin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.95318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2923452
• LogD (pH = 7.4): 1.0135401
• Log P: 2.3960128
• 摩尔折射率: 106.6334 cm^3
• 极化性: 40.986813 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.55
• LOG S: -3.42
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4