(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 554755
• 分子式: C25H33ClN4O
• 平均质量: 441.00872
• 单一同位素质量: 440.23428938
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H33ClN4O/c1-27-25(31)24-15-23(18-30(24)17-20-8-5-9-21(26)14-20)28-22-10-12-29(13-11-22)16-19-6-3-2-4-7-19/h2-9,14,22-24,28H,10-13,15-18H2,1H3,(H,27,31)/t23-,24-/m0/s1
• InChIKey: FYNMJHLSGHNAEJ-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1-benzyl-4-piperidinyl)amino]-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.042425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.063425
• LogD (pH = 7.4): 0.33204633
• Log P: 2.960438
• 摩尔折射率: 127.309 cm^3
• 极化性: 50.058113 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -2.36
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7