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

• ChemBase编号: 654608
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)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)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H29N3O3/c1-22(7-8-26-2)11-15-9-16(14-24)13-23(12-15)20(25)18-3-4-19-17(10-18)5-6-21-19/h3-6,10,15-16,21,24H,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NNSSSNNINIQSET-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.307477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4685118
• LogD (pH = 7.4): -0.98106784
• Log P: 0.8218393
• 摩尔折射率: 103.5316 cm^3
• 极化性: 40.72989 Å^3
• 极化表面积: 68.8 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: 2
• Log P: -1.11
• LOG S: -2.21
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7