(1-{1-[(3-chlorothiophen-2-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 701174
• 分子式: C16H25ClN2OS
• 平均质量: 328.9005
• 单一同位素质量: 328.13761211
• SMILES: c1(c(ccs1)Cl)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1sccc1Cl
• InChI: InChI=1S/C16H25ClN2OS/c17-15-5-9-21-16(15)11-18-7-3-14(4-8-18)19-6-1-2-13(10-19)12-20/h5,9,13-14,20H,1-4,6-8,10-12H2
• InChIKey: FUELHSOFICPLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.935872
• LogD (pH = 7.4): -0.33322763
• Log P: 2.2785919
• 摩尔折射率: 90.19 cm^3
• 极化性: 35.180378 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4