[3-(cyclopropylmethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 594846
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: n1c(csc1CC)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(n1)CC)CC1CC1
• InChI: InChI=1S/C16H26N2OS/c1-2-15-17-14(10-20-15)9-18-7-3-6-16(11-18,12-19)8-13-4-5-13/h10,13,19H,2-9,11-12H2,1H3
• InChIKey: KCXLOESVJSXCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}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): 0.57428294
• LogD (pH = 7.4): 2.1843092
• Log P: 2.503507
• 摩尔折射率: 83.0893 cm^3
• 极化性: 32.645496 Å^3
• 极化表面积: 36.36 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: 2.39
• LOG S: -2.38
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6