N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 548856
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NC1CCCC1)N1CCOCC1)C
• InChI: InChI=1S/C21H39N3O2/c1-17(2)15-23-10-9-20(24-11-13-26-14-12-24)18(16-23)7-8-21(25)22-19-5-3-4-6-19/h17-20H,3-16H2,1-2H3,(H,22,25)/t18-,20+/m0/s1
• InChIKey: UANZZGJCVBVIPD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• 别名: N-cyclopentyl-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.11701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0181983
• LogD (pH = 7.4): -0.38807625
• Log P: 2.0624328
• 摩尔折射率: 106.6738 cm^3
• 极化性: 42.1747 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: 1.84
• LOG S: -1.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6