[(3R,5R)-1-(4-fluoro-2-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 555713
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(C(=O)c2c(cc(cc2)F)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)c1ccc(cc1C)F)C
• InChI: InChI=1S/C19H29FN2O3/c1-14-8-17(20)4-5-18(14)19(24)22-11-15(9-16(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: AIVVITRTGRCUNM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(4-fluoro-2-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(4-fluoro-2-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-1-(4-fluoro-2-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)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): -1.9111507
• LogD (pH = 7.4): -0.42370653
• Log P: 1.3792006
• 摩尔折射率: 97.7027 cm^3
• 极化性: 36.973957 Å^3
• 极化表面积: 53.01 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: -0.35
• LOG S: -2.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7