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

• ChemBase编号: 464607
• 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)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C26H40ClN3O2/c1-2-12-30(19-22-3-4-22)26(31)10-7-23-20-28(18-21-5-8-24(27)9-6-21)13-11-25(23)29-14-16-32-17-15-29/h5-6,8-9,22-23,25H,2-4,7,10-20H2,1H3/t23-,25+/m0/s1
• InChIKey: CXOZMCMOTINUJP-UKILVPOCSA-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-(cyclopropylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(cyclopropylmethyl)-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22187325
• LogD (pH = 7.4): 2.5528178
• Log P: 3.6755292
• 摩尔折射率: 132.0451 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8