methyl 2-{4-[(thiolan-3-yl)amino]piperidin-1-yl}acetate

• ChemBase编号: 751624
• 分子式: C12H22N2O2S
• 平均质量: 258.38028
• 单一同位素质量: 258.14019895
• SMILES: N1(CC(=O)OC)CCC(NC2CCSC2)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C12H22N2O2S/c1-16-12(15)8-14-5-2-10(3-6-14)13-11-4-7-17-9-11/h10-11,13H,2-9H2,1H3
• InChIKey: FZMNGLGJXRWJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(thiolan-3-yl)amino]piperidin-1-yl}acetate
• IUPAC传统名: methyl 2-[4-(thiolan-3-ylamino)piperidin-1-yl]acetate
• 别名: methyl [4-(tetrahydro-3-thienylamino)piperidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2621498
• LogD (pH = 7.4): -2.6604347
• Log P: 0.094598055
• 摩尔折射率: 70.7399 cm^3
• 极化性: 28.257195 Å^3
• 极化表面积: 41.57 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5