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

• ChemBase编号: 507822
• 分子式: C25H30ClF2N3O2
• 平均质量: 477.9744064
• 单一同位素质量: 477.19946134
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClF2N3O2/c26-20-4-1-18(2-5-20)16-30-10-9-24(31-11-13-33-14-12-31)19(17-30)3-8-25(32)29-21-6-7-22(27)23(28)15-21/h1-2,4-7,15,19,24H,3,8-14,16-17H2,(H,29,32)/t19-,24+/m0/s1
• InChIKey: ASKXAZRFZMKJQQ-YADARESESA-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-(3,4-difluorophenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(3,4-difluorophenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(3,4-difluorophenyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.9722064
• Log P: 4.094918
• 摩尔折射率: 127.925 cm^3
• 极化性: 48.562843 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.883549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64126325

Provided by Chembridge

• Log P: 4.18
• LOG S: -4.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1