3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 791324
• 分子式: C23H34ClN3O2S
• 平均质量: 452.05296
• 单一同位素质量: 451.20602602
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCSCC1)N1CCOCC1
• InChI: InChI=1S/C23H34ClN3O2S/c24-21-4-1-19(2-5-21)17-25-8-7-22(26-9-13-29-14-10-26)20(18-25)3-6-23(28)27-11-15-30-16-12-27/h1-2,4-5,20,22H,3,6-18H2/t20-,22+/m0/s1
• InChIKey: QGPZPSHBDAGEMC-RBBKRZOGSA-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]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{(3S*,4R*)-1-(4-chlorobenzyl)-3-[3-oxo-3-(4-thiomorpholinyl)propyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0768746
• LogD (pH = 7.4): 1.2540691
• Log P: 2.3767803
• 摩尔折射率: 126.1906 cm^3
• 极化性: 49.32486 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6