3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 549070
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccccc1)N(C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H38N4O2/c1-25(2)22-10-12-27(18-20-6-4-3-5-7-20)19-21(22)8-9-23(28)24-11-13-26-14-16-29-17-15-26/h3-7,21-22H,8-19H2,1-2H3,(H,24,28)/t21-,22+/m0/s1
• InChIKey: WEEJWLPRGFORCS-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(dimethylamino)-3-piperidinyl]-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.01142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7171974
• LogD (pH = 7.4): -1.6559331
• Log P: 1.2065454
• 摩尔折射率: 119.1481 cm^3
• 极化性: 46.663 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -0.26
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8