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

• ChemBase编号: 490297
• 分子式: C26H40ClN3O2
• 平均质量: 462.0677
• 单一同位素质量: 461.28090522
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H40ClN3O2/c27-24-9-6-22(7-10-24)20-28-15-12-25(29-16-18-32-19-17-29)23(21-28)8-11-26(31)30-13-4-2-1-3-5-14-30/h6-7,9-10,23,25H,1-5,8,11-21H2/t23-,25+/m0/s1
• InChIKey: WNUUQDXZAGAAQF-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(azocan-1-yl)-3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoyl}azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3014696
• LogD (pH = 7.4): 2.6324136
• Log P: 3.755125
• 摩尔折射率: 132.1745 cm^3
• 极化性: 51.785072 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: 3.57
• LOG S: -1.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6