3-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 772739
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1([C@@H]2[C@@H](NCCC(=O)NCc3sccc3)COC2)CCCCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H27N3O2S/c21-17(19-11-14-5-4-10-23-14)6-7-18-15-12-22-13-16(15)20-8-2-1-3-9-20/h4-5,10,15-16,18H,1-3,6-9,11-13H2,(H,19,21)/t15-,16-/m0/s1
• InChIKey: VSZREALWUJACMA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.522079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4611275
• LogD (pH = 7.4): -0.16451183
• Log P: 1.3462498
• 摩尔折射率: 92.2748 cm^3
• 极化性: 36.422108 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7