[(3S,5R)-5-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 687569
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H31N3O2/c1-14-7-6-8-18-15(2)20(23(5)19(14)18)21(26)24-11-16(10-22(3)4)9-17(12-24)13-25/h6-8,16-17,25H,9-13H2,1-5H3/t16-,17+/m1/s1
• InChIKey: RSFQOHDLJRHRIJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1,3,7-trimethylindole-2-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.344776
• LogD (pH = 7.4): -0.056549393
• Log P: 2.0393348
• 摩尔折射率: 107.3447 cm^3
• 极化性: 41.663597 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 0.66
• LOG S: -4.38
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4