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

• ChemBase编号: 515983
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(c1)ccn2C)C
• InChI: InChI=1S/C21H33N3O2/c1-22(8-9-26-3)12-18-10-19(16-25)15-24(14-18)13-17-4-5-21-20(11-17)6-7-23(21)2/h4-7,11,18-19,25H,8-10,12-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: PSDFKUDOUHUSKW-MOPGFXCFSA-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-indol-5-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methylindol-5-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8742425
• LogD (pH = 7.4): -1.180761
• Log P: 1.6889197
• 摩尔折射率: 108.0992 cm^3
• 极化性: 43.05772 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 8