1-(3-chloro-4-methylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 708560
• 分子式: C17H25ClFN3
• 平均质量: 325.8519032
• 单一同位素质量: 325.17210372
• SMILES: N1(c2cc(c(cc2)C)Cl)CCC(NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H25ClFN3/c1-12-2-3-16(9-17(12)18)22-6-4-14(5-7-22)21-11-15-8-13(19)10-20-15/h2-3,9,13-15,20-21H,4-8,10-11H2,1H3/t13-,15-/m0/s1
• InChIKey: JZVLPPBQTGVUMV-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• 别名: 1-(3-chloro-4-methylphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5938163
• LogD (pH = 7.4): 0.28825352
• Log P: 2.6870692
• 摩尔折射率: 90.0504 cm^3
• 极化性: 34.79207 Å^3
• 极化表面积: 27.3 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: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.04
• 极化表面积: 27.3 Å^2
• 可自由旋转的化学键: 4