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

• ChemBase编号: 507024
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: c1(cc(sc1)CN1CC(CN2CCCC2)(O)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H31N3OS/c1-19(2)11-16-10-17(23-13-16)12-21-9-5-6-18(22,15-21)14-20-7-3-4-8-20/h10,13,22H,3-9,11-12,14-15H2,1-2H3
• InChIKey: RAKSYAGBVCLOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.7308297
• LogD (pH = 7.4): -1.6701968
• Log P: 1.892594
• 摩尔折射率: 98.9865 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.26
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6