(2R,6S)-2,6-dimethyl-4-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}morpholine

• ChemBase编号: 647292
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C2CCN(Cc3oc(cc3)CCC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H32N2O2/c1-4-5-18-6-7-19(23-18)14-20-10-8-17(9-11-20)21-12-15(2)22-16(3)13-21/h6-7,15-17H,4-5,8-14H2,1-3H3/t15-,16+
• InChIKey: WYIGEPHYGQVICZ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[(5-propyl-2-furyl)methyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2523073
• LogD (pH = 7.4): 1.2468147
• Log P: 2.7829974
• 摩尔折射率: 94.6295 cm^3
• 极化性: 37.025406 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.4
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5