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

• ChemBase编号: 321872
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H38N4O/c1-25-13-15-26(16-14-25)18-22-17-23(24(29)28-10-5-6-11-28)20-27(19-22)12-9-21-7-3-2-4-8-21/h2-4,7-8,22-23H,5-6,9-20H2,1H3/t22-,23-/m1/s1
• InChIKey: XUNLVGGZMBBIIQ-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9753113
• LogD (pH = 7.4): -1.2394388
• Log P: 2.004246
• 摩尔折射率: 120.8186 cm^3
• 极化性: 47.02254 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.61
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6