(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 356936
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(sc(c1)CN1CC(N2CCC(CC2)CO)CCC1)C
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C16H27N3OS/c1-13-17-9-16(21-13)11-18-6-2-3-15(10-18)19-7-4-14(12-20)5-8-19/h9,14-15,20H,2-8,10-12H2,1H3
• InChIKey: NZKFWSGWIAPHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2860448
• LogD (pH = 7.4): -0.6100395
• Log P: 1.0918089
• 摩尔折射率: 87.8065 cm^3
• 极化性: 34.175087 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4