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

• ChemBase编号: 668340
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(ncc(s1)CN1CC(CO)(CCC1)CCC)N1CCCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H29N3OS/c1-2-6-17(14-21)7-5-8-19(13-17)12-15-11-18-16(22-15)20-9-3-4-10-20/h11,21H,2-10,12-14H2,1H3
• InChIKey: PPADWOOZZCYSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36851898
• LogD (pH = 7.4): 2.1389287
• Log P: 3.1056721
• 摩尔折射率: 93.0245 cm^3
• 极化性: 35.704605 Å^3
• 极化表面积: 39.6 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: 1.67
• LOG S: -1.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6