(2S)-4-methyl-2-phenyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 780021
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H31N3S/c1-23-12-13-25(22(17-23)20-8-4-2-5-9-20)16-21-14-19(18-26-21)15-24-10-6-3-7-11-24/h2,4-5,8-9,14,18,22H,3,6-7,10-13,15-17H2,1H3/t22-/m1/s1
• InChIKey: UEGVOUNRKVEKEG-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine
• 别名: (2S)-4-methyl-2-phenyl-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1353301
• LogD (pH = 7.4): 2.3002188
• Log P: 4.2506466
• 摩尔折射率: 112.5082 cm^3
• 极化性: 43.8212 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.19
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5