1-{[(3R,4R)-4-(hydroxymethyl)-1-(3-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 573734
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-3-2-4-15(9-14)19(24)21-11-16(17(12-21)13-22)10-20-7-5-18(23)6-8-20/h2-4,9,16-18,22-23H,5-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: CAHTUAVJRTWUDH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(3-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(3-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9373243
• LogD (pH = 7.4): -1.2659004
• Log P: 0.15696509
• 摩尔折射率: 95.5661 cm^3
• 极化性: 36.491585 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4