3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 703031
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c1-21-9-13-28(14-10-21)25(29)8-7-23-20-26(19-22-5-3-2-4-6-22)12-11-24(23)27-15-17-30-18-16-27/h2-6,21,23-24H,7-20H2,1H3/t23-,24+/m0/s1
• InChIKey: LNPRORXQXDXQHR-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 4-{(3S*,4R*)-1-benzyl-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3664813
• LogD (pH = 7.4): 0.7714236
• Log P: 2.548962
• 摩尔折射率: 122.7163 cm^3
• 极化性: 48.093 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.26
• LOG S: -1.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6