(3S)-3-ethyl-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine

• ChemBase编号: 863082
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(Cc2scc(c2)CN2CCCCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H28N2OS/c1-2-16-13-20-9-8-19(16)12-17-10-15(14-21-17)11-18-6-4-3-5-7-18/h10,14,16H,2-9,11-13H2,1H3/t16-/m0/s1
• InChIKey: MPMSEVOVWVVSSF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• 别名: (3S)-3-ethyl-4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0576206
• LogD (pH = 7.4): 1.9222727
• Log P: 3.3398838
• 摩尔折射率: 90.1926 cm^3
• 极化性: 35.20159 Å^3
• 极化表面积: 15.71 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: 2.41
• LOG S: -2.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5