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

• ChemBase编号: 393937
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: C1(C(CN(Cc2scc(c2)CN(C)C)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C20H35N3O2S/c1-19(2)15-23(13-18-11-17(14-26-18)12-21(3)4)6-5-20(19,24)16-22-7-9-25-10-8-22/h11,14,24H,5-10,12-13,15-16H2,1-4H3
• InChIKey: WIRTVWXRFNVZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.734727
• LogD (pH = 7.4): -0.66242784
• Log P: 1.7825682
• 摩尔折射率: 109.5001 cm^3
• 极化性: 42.871834 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.18
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6