2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline

• ChemBase编号: 772932
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CCC(Oc2c(NCC3COCC3)cccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NCC1COCC1
• InChI: InChI=1S/C17H26N2O2/c1-19-9-6-15(7-10-19)21-17-5-3-2-4-16(17)18-12-14-8-11-20-13-14/h2-5,14-15,18H,6-13H2,1H3
• InChIKey: XWBXMICAXIHWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline
• 别名: 2-[(1-methyl-4-piperidinyl)oxy]-N-(tetrahydro-3-furanylmethyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7911643
• LogD (pH = 7.4): 0.10791383
• Log P: 1.3339337
• 摩尔折射率: 86.7598 cm^3
• 极化性: 33.16481 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.7
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5