N-[2-(dimethylamino)ethyl]-N-methyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 459567
• 分子式: C28H42N4O2
• 平均质量: 466.65868
• 单一同位素质量: 466.3307766
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)N(CCN(C)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN(CCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C28H42N4O2/c1-29(2)15-16-30(3)28(33)12-11-25-22-31(14-13-27(25)32-17-19-34-20-18-32)21-24-9-6-8-23-7-4-5-10-26(23)24/h4-10,25,27H,11-22H2,1-3H3/t25-,27+/m0/s1
• InChIKey: OWNIMOWKBAEXJK-AHKZPQOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.517954
• LogD (pH = 7.4): -0.98204255
• Log P: 2.4196982
• 摩尔折射率: 140.495 cm^3
• 极化性: 56.054607 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: 0.58
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8