2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 564011
• 分子式: C13H21NOS
• 平均质量: 239.37694
• 单一同位素质量: 239.1343853
• SMILES: N(Cc1cscc1)(CC1CC1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)CC1CC1)CO
• InChI: InChI=1S/C13H21NOS/c1-2-13(9-15)14(7-11-3-4-11)8-12-5-6-16-10-12/h5-6,10-11,13,15H,2-4,7-9H2,1H3
• InChIKey: YFDFROJBQUUQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(cyclopropylmethyl)(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.112586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66962755
• LogD (pH = 7.4): 0.58621395
• Log P: 2.7246573
• 摩尔折射率: 68.8836 cm^3
• 极化性: 26.963028 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.43
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7