N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 555184
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N(C1CC1)(Cc1sc(cc1)C)C1CNCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C1CC1)C1CCCNC1
• InChI: InChI=1S/C14H22N2S/c1-11-4-7-14(17-11)10-16(12-5-6-12)13-3-2-8-15-9-13/h4,7,12-13,15H,2-3,5-6,8-10H2,1H3
• InChIKey: UPGFEIXZQFXLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-3-amine
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4867101
• LogD (pH = 7.4): 0.48209733
• Log P: 3.0401103
• 摩尔折射率: 73.6937 cm^3
• 极化性: 28.911247 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.26
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4