7-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole

• ChemBase编号: 865727
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H31N3O2/c1-14-12-25(13-15(2)27-14)18-8-10-24(11-9-18)22(26)20-7-5-6-19-16(3)17(4)23-21(19)20/h5-7,14-15,18,23H,8-13H2,1-4H3/t14-,15+
• InChIKey: WWNBNSYXALZANK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• 别名: 7-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.08509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26818308
• LogD (pH = 7.4): 2.0310454
• Log P: 2.7244387
• 摩尔折射率: 109.5704 cm^3
• 极化性: 42.924423 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2