N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 480113
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H29FN4O/c1-15-3-2-4-18(11-15)24-9-7-23(8-10-24)6-5-19(25)22-14-17-12-16(20)13-21-17/h2-4,11,16-17,21H,5-10,12-14H2,1H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: SISGKAJZSOJZCB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.458552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1814947
• LogD (pH = 7.4): -0.8884832
• Log P: 1.4181154
• 摩尔折射率: 98.6422 cm^3
• 极化性: 37.820724 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6