1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 604110
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: N1(C2CCN(Cc3scc(c3)CN(C)C)CC2)CC(O)CCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C18H31N3OS/c1-19(2)11-15-10-18(23-14-15)13-20-8-5-16(6-9-20)21-7-3-4-17(22)12-21/h10,14,16-17,22H,3-9,11-13H2,1-2H3
• InChIKey: IOKVJCRHBFROOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6362486
• LogD (pH = 7.4): -1.8099263
• Log P: 1.5711894
• 摩尔折射率: 98.9879 cm^3
• 极化性: 38.497414 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.8
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5