3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide

• ChemBase编号: 343680
• 分子式: C27H40ClN3O2
• 平均质量: 474.0784
• 单一同位素质量: 473.28090522
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C27H40ClN3O2/c28-25-9-6-23(7-10-25)20-30-15-13-26(31-16-18-33-19-17-31)24(21-30)8-11-27(32)29-14-12-22-4-2-1-3-5-22/h4,6-7,9-10,24,26H,1-3,5,8,11-21H2,(H,29,32)/t24-,26+/m0/s1
• InChIKey: SQTDWZDZNNLQSK-AZGAKELHSA-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-(cyclohex-1-en-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.980865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4136094
• LogD (pH = 7.4): 2.7445529
• Log P: 3.8672643
• 摩尔折射率: 137.2068 cm^3
• 极化性: 53.386467 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9