3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 608700
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(sc(c1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-5-7-17(24-14)10-21-19(23)8-6-16-4-3-9-22(12-16)13-18-11-20-15(2)25-18/h5,7,11,16H,3-4,6,8-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: LKGAHTJKNXRAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.674728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76518863
• LogD (pH = 7.4): 1.0012208
• Log P: 2.0141885
• 摩尔折射率: 100.387 cm^3
• 极化性: 38.518005 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7