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

• ChemBase编号: 317485
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: s1c(ccc1CN(CC1OCCCC1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CC1CCCCO1
• InChI: InChI=1S/C18H30N2OS/c1-19(13-16-7-3-6-12-21-16)14-17-8-9-18(22-17)15-20-10-4-2-5-11-20/h8-9,16H,2-7,10-15H2,1H3
• InChIKey: MYHSYYYNEPCYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl(oxan-2-ylmethyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(piperidin-1-ylmethyl)-2-thienyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8446624
• LogD (pH = 7.4): 1.4832978
• Log P: 3.614884
• 摩尔折射率: 94.8151 cm^3
• 极化性: 37.047348 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.95
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6