[(3R,5R)-5-[(dimethylamino)methyl]-1-[3-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 448189
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-24(2)13-17-10-18(16-26)15-25(14-17)23(27)21-8-4-6-19(11-21)20-7-5-9-22(12-20)28-3/h4-9,11-12,17-18,26H,10,13-16H2,1-3H3/t17-,18-/m1/s1
• InChIKey: FWLYGHLHRIRTPP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[3-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[3-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(3'-methoxybiphenyl-3-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.124504
• LogD (pH = 7.4): 0.16372252
• Log P: 2.2596068
• 摩尔折射率: 113.001 cm^3
• 极化性: 44.634384 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6