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

• ChemBase编号: 694992
• 分子式: C18H33N3OS
• 平均质量: 339.53912
• 单一同位素质量: 339.23443369
• SMILES: c1(cc(sc1)CN1C[C@H]([C@H](CC1)N(C)C)CCCO)CN(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C18H33N3OS/c1-19(2)11-15-10-17(23-14-15)13-21-8-7-18(20(3)4)16(12-21)6-5-9-22/h10,14,16,18,22H,5-9,11-13H2,1-4H3/t16-,18+/m1/s1
• InChIKey: IPTZRHKOBZLAPW-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.973367
• LogD (pH = 7.4): -2.2369964
• Log P: 1.7275091
• 摩尔折射率: 101.0315 cm^3
• 极化性: 39.228607 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.59
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8