[(3R,5R)-1-(2-chloro-5-methylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 532565
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)c2c(ccc(c2)C)Cl)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(C)ccc1Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-14-4-5-18(20)17(8-14)19(24)22-11-15(9-16(12-22)13-23)10-21-6-2-3-7-21/h4-5,8,15-16,23H,2-3,6-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: KRYJXJHPDCPFGV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-chloro-5-methylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-chloro-5-methylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2-chloro-5-methylbenzoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0929285
• LogD (pH = 7.4): 0.1887689
• Log P: 2.2933164
• 摩尔折射率: 98.7886 cm^3
• 极化性: 37.754055 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4