(3R,4R)-4-amino-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 549410
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(cc(sc1)CN1C[C@H]([C@@H](CC1)N)O)CN1CCCCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C16H27N3OS/c17-15-4-7-19(11-16(15)20)10-14-8-13(12-21-14)9-18-5-2-1-3-6-18/h8,12,15-16,20H,1-7,9-11,17H2/t15-,16-/m1/s1
• InChIKey: CFGIUUCLFQHBLH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.1686964
• LogD (pH = 7.4): -2.5755262
• Log P: 1.14017
• 摩尔折射率: 88.6542 cm^3
• 极化性: 34.812668 Å^3
• 极化表面积: 52.73 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.02
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 4