[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methyl-1H-indole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 539873
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(9-10-27-3)12-16-11-17(15-25)14-24(13-16)21(26)19-5-4-6-20-18(19)7-8-23(20)2/h4-8,16-17,25H,9-15H2,1-3H3/t16-,17+/m1/s1
• InChIKey: JVMBQULYKXVSOJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methyl-1H-indole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methylindole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-indol-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2448359
• LogD (pH = 7.4): -0.7573918
• Log P: 1.0455153
• 摩尔折射率: 108.4283 cm^3
• 极化性: 42.49629 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.78
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7