(2R)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 556918
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@@H](C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)c1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-14-12-22(13-15(2)24-14)17-8-10-21(11-9-17)19(23)18(20)16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-13,20H2,1-2H3/t14-,15+,18-/m1/s1
• InChIKey: SCBHBJWYUOLNES-RVKKMQEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-phenylethanone
• 别名: ((1R)-2-{4-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxo-1-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.585251
• LogD (pH = 7.4): -0.14547975
• Log P: 1.0708191
• 摩尔折射率: 95.3401 cm^3
• 极化性: 37.76183 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3