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

• ChemBase编号: 780099
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: n1c(csc1C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(n1)C)CC1CC1
• InChI: InChI=1S/C15H24N2OS/c1-12-16-14(9-19-12)8-17-6-2-5-15(10-17,11-18)7-13-3-4-13/h9,13,18H,2-8,10-11H2,1H3
• InChIKey: DNYPUECLBYLZLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19434784
• LogD (pH = 7.4): 1.4454551
• Log P: 1.8029711
• 摩尔折射率: 78.4624 cm^3
• 极化性: 30.805307 Å^3
• 极化表面积: 36.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.83
• 极化表面积: 36.36 Å^2