4-{[(3S,5R)-3-[(4-methylpiperazin-1-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 432556
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc(cc1)O
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H36N4O2/c1-24-10-12-25(13-11-24)16-20-14-21(23(29)27-8-2-3-9-27)18-26(17-20)15-19-4-6-22(28)7-5-19/h4-7,20-21,28H,2-3,8-18H2,1H3/t20-,21-/m1/s1
• InChIKey: KDCODICYOSUSBW-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,5R)-3-[(4-methylpiperazin-1-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[(3S,5R)-3-[(4-methylpiperazin-1-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: 4-{[(3S,5R)-3-[(4-methyl-1-piperazinyl)methyl]-5-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.745048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.414488
• LogD (pH = 7.4): -1.2274705
• Log P: 0.75749993
• 摩尔折射率: 118.0445 cm^3
• 极化性: 45.841106 Å^3
• 极化表面积: 50.26 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.38
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 5