3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase编号: 444953
• 分子式: C28H36ClN3O2
• 平均质量: 482.05734
• 单一同位素质量: 481.24960509
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H36ClN3O2/c29-25-8-4-21(5-9-25)19-31-13-12-27(32-14-16-34-17-15-32)24(20-31)7-11-28(33)30-26-10-6-22-2-1-3-23(22)18-26/h4-6,8-10,18,24,27H,1-3,7,11-17,19-20H2,(H,30,33)/t24-,27+/m0/s1
• InChIKey: ZONFHCPKJJEKHH-RPLLCQBOSA-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-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.524759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.363545
• LogD (pH = 7.4): 3.6944883
• Log P: 4.8171997
• 摩尔折射率: 140.3734 cm^3
• 极化性: 53.84636 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7