1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 545760
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O3/c27-18-22-16-26(15-21(22)14-25-10-12-29-13-11-25)23(28)17-24-8-6-20(7-9-24)19-4-2-1-3-5-19/h1-5,20-22,27H,6-18H2/t21-,22-/m1/s1
• InChIKey: PFKYGQLQGOOTFR-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(4-phenylpiperidin-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5495236
• LogD (pH = 7.4): -0.35128602
• Log P: 0.41549692
• 摩尔折射率: 115.4192 cm^3
• 极化性: 44.94458 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.66
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6