3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one

• ChemBase编号: 566826
• 分子式: C22H31ClN2O2
• 平均质量: 390.94674
• 单一同位素质量: 390.20740592
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN2O2/c23-20-4-2-1-3-18(20)14-22(16-26)8-11-24(12-9-22)21(27)7-10-25-15-17-5-6-19(25)13-17/h1-4,17,19,26H,5-16H2/t17-,19-/m1/s1
• InChIKey: FGHNTNUWHVMNDP-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• 别名: [1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-(2-chlorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7349188
• LogD (pH = 7.4): 0.4163151
• Log P: 2.6862266
• 摩尔折射率: 109.3811 cm^3
• 极化性: 42.747566 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6