N-[(5-methylfuran-2-yl)methyl]-3-[1-(thian-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 685508
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(CC(CCC(=O)NCc2oc(cc2)C)CCC1)C1CCSCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-15-4-6-18(23-15)13-20-19(22)7-5-16-3-2-10-21(14-16)17-8-11-24-12-9-17/h4,6,16-17H,2-3,5,7-14H2,1H3,(H,20,22)
• InChIKey: SCGWNAWOCVTBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.227914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2280728
• LogD (pH = 7.4): -0.2866527
• Log P: 2.2280788
• 摩尔折射率: 100.7943 cm^3
• 极化性: 39.07466 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.25
• LOG S: -4.0
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6