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

• ChemBase编号: 509718
• 分子式: C23H44N4O2
• 平均质量: 408.62106
• 单一同位素质量: 408.34642667
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N(C1CCN(CC1)C)C)N1CCOCC1)C
• InChI: InChI=1S/C23H44N4O2/c1-19(2)17-26-12-9-22(27-13-15-29-16-14-27)20(18-26)5-6-23(28)25(4)21-7-10-24(3)11-8-21/h19-22H,5-18H2,1-4H3/t20-,22+/m0/s1
• InChIKey: FAJJFBTXYNKUGG-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.043349
• LogD (pH = 7.4): -2.6726685
• Log P: 0.9582131
• 摩尔折射率: 120.6084 cm^3
• 极化性: 47.386513 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: 0.65
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6