[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 452529
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H31N3O2/c1-23(8-9-26-2)12-18-10-19(16-25)15-24(14-18)13-17-5-6-21-20(11-17)4-3-7-22-21/h3-7,11,18-19,25H,8-10,12-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: QIDQPCVTONNJGT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0008907
• LogD (pH = 7.4): -1.2794898
• Log P: 1.5241363
• 摩尔折射率: 106.0373 cm^3
• 极化性: 42.711536 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.13
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8