3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 710921
• 分子式: C16H29N3OS
• 平均质量: 311.48596
• 单一同位素质量: 311.20313356
• SMILES: s1c(ccc1C)CN(CC1(O)CNCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(CC1(O)CCCNC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H29N3OS/c1-14-5-6-15(21-14)11-19(10-9-18(2)3)13-16(20)7-4-8-17-12-16/h5-6,17,20H,4,7-13H2,1-3H3
• InChIKey: HKMRYAKPMDPHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-3-ol
• 别名: 3-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.049799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.63292
• LogD (pH = 7.4): -2.2514126
• Log P: 1.8268571
• 摩尔折射率: 90.6835 cm^3
• 极化性: 35.465134 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.16
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 7