N-methyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 344319
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H33N3O2/c1-25-24(28)10-9-21-18-26(12-11-23(21)27-13-15-29-16-14-27)17-20-7-4-6-19-5-2-3-8-22(19)20/h2-8,21,23H,9-18H2,1H3,(H,25,28)/t21-,23+/m0/s1
• InChIKey: GJCCJXUKJQQMOU-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9052017
• LogD (pH = 7.4): -0.12453051
• Log P: 2.1773777
• 摩尔折射率: 117.5792 cm^3
• 极化性: 47.149117 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.85
• LOG S: -1.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6