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

• ChemBase编号: 465502
• 分子式: C22H42N4O3
• 平均质量: 410.59388
• 单一同位素质量: 410.32569122
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NCCN1CCOCC1)N1CCOCC1)C
• InChI: InChI=1S/C22H42N4O3/c1-19(2)17-25-7-5-21(26-11-15-29-16-12-26)20(18-25)3-4-22(27)23-6-8-24-9-13-28-14-10-24/h19-21H,3-18H2,1-2H3,(H,23,27)/t20-,21+/m0/s1
• InChIKey: QWVVCAFEXCEPGS-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.08895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.367845
• LogD (pH = 7.4): -1.970415
• Log P: 0.50787497
• 摩尔折射率: 117.3542 cm^3
• 极化性: 46.236004 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: 0.45
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8