4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 844579
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: N1(CC2CC=CCC2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H30N2O/c1-2-4-16(5-3-1)14-18-8-6-17(7-9-18)15-19-10-12-20-13-11-19/h1-2,16-17H,3-15H2
• InChIKey: SWFJNQPTSWEICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4873166
• LogD (pH = 7.4): -1.1774465
• Log P: 2.2114375
• 摩尔折射率: 86.1933 cm^3
• 极化性: 33.374954 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.56
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4