3-[(dimethylamino)methyl]-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 495394
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(c(ccs1)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1sccc1C)C
• InChI: InChI=1S/C14H24N2OS/c1-12-5-8-18-13(12)9-16-7-4-6-14(17,11-16)10-15(2)3/h5,8,17H,4,6-7,9-11H2,1-3H3
• InChIKey: UKHLSCMOJFKVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-methyl-2-thienyl)methyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.59
• LOG S: -1.51
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): -3.2171316
• LogD (pH = 7.4): -0.5574523
• Log P: 2.0588212
• 摩尔折射率: 77.944 cm^3
• 极化性: 30.25042 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.0419445
• 质子受体: 3
• 质子供体: 1