4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 838506
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C2CCN(C(=O)c3cc(ncc3)NC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-22(12-14(2)24-13)16-5-8-21(9-6-16)18(23)15-4-7-20-17(10-15)19-3/h4,7,10,13-14,16H,5-6,8-9,11-12H2,1-3H3,(H,19,20)/t13-,14+
• InChIKey: IYXBMACQCXIVDR-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7733259
• LogD (pH = 7.4): 0.07126746
• Log P: 0.7622572
• 摩尔折射率: 96.6434 cm^3
• 极化性: 36.267498 Å^3
• 极化表面积: 57.7 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: 0.79
• LOG S: -2.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3