1-methyl-4-{[(3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}piperazine

• ChemBase编号: 385892
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(Cc2n(ccn2)C)C[C@H](C1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(C[C@@H](C1)C(=O)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C21H36N6O/c1-23-9-11-25(12-10-23)14-18-13-19(21(28)27-6-3-4-7-27)16-26(15-18)17-20-22-5-8-24(20)2/h5,8,18-19H,3-4,6-7,9-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: CYZXCLMBSFFGMG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[(3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}piperazine
• 别名: 1-methyl-4-{[(3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.831855
• LogD (pH = 7.4): -1.5770367
• Log P: -0.10604278
• 摩尔折射率: 113.2421 cm^3
• 极化性: 43.810047 Å^3
• 极化表面积: 47.85 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: 6
• 质子供体: 0
• Log P: -1.07
• LOG S: 1.6
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 5