3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide

• ChemBase编号: 430504
• 分子式: C24H39ClN4O2
• 平均质量: 451.04506
• 单一同位素质量: 450.27615419
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H39ClN4O2/c1-27(2)12-3-11-26-24(30)9-6-21-19-28(18-20-4-7-22(25)8-5-20)13-10-23(21)29-14-16-31-17-15-29/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
• InChIKey: UEYDFSGQQCQAGF-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.004467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9069576
• LogD (pH = 7.4): -1.1448151
• Log P: 1.8705498
• 摩尔折射率: 128.8183 cm^3
• 极化性: 50.3574 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.41
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9