[3-(cyclopropylmethyl)-1-[(dimethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 763054
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(nc(sc1C)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(sc1C)C)CC1CC1
• InChI: InChI=1S/C16H26N2OS/c1-12-15(17-13(2)20-12)9-18-7-3-6-16(10-18,11-19)8-14-4-5-14/h14,19H,3-11H2,1-2H3
• InChIKey: VYGXPXMVWSAQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13113731
• LogD (pH = 7.4): 1.8709291
• Log P: 2.448832
• 摩尔折射率: 83.5187 cm^3
• 极化性: 32.565514 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.32
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5