(1,4-dioxan-2-ylmethyl)(methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 362023
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: s1c(ccc1CN(CC1OCCOC1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CC1COCCO1
• InChI: InChI=1S/C17H28N2O2S/c1-18(11-15-14-20-9-10-21-15)12-16-5-6-17(22-16)13-19-7-3-2-4-8-19/h5-6,15H,2-4,7-14H2,1H3
• InChIKey: YDFUWNSJQVMTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7059624
• LogD (pH = 7.4): 0.57893616
• Log P: 2.5460174
• 摩尔折射率: 91.7476 cm^3
• 极化性: 35.896584 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.22
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6