N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 651296
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)C)C(=O)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C14H23N3O2S/c1-11-16-13(10-20-11)14(19)15-5-3-7-17-6-2-4-12(8-17)9-18/h10,12,18H,2-9H2,1H3,(H,15,19)
• InChIKey: QCMFRIMIEWEPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{3-[3-(hydroxymethyl)-1-piperidinyl]propyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.581716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0646117
• LogD (pH = 7.4): -1.4516214
• Log P: 0.114091344
• 摩尔折射率: 80.6382 cm^3
• 极化性: 30.73998 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6