methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 535210
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: s1c(ccc1CN(CCCC1OCCC1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCCC1CCCO1
• InChI: InChI=1S/C19H32N2OS/c1-20(11-5-7-17-8-6-14-22-17)15-18-9-10-19(23-18)16-21-12-3-2-4-13-21/h9-10,17H,2-8,11-16H2,1H3
• InChIKey: DKBJBSBPQYZTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5035005
• LogD (pH = 7.4): 0.69267255
• Log P: 3.7476377
• 摩尔折射率: 99.7241 cm^3
• 极化性: 38.890785 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.17
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8