1-(azepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 747386
• 分子式: C29H41N3O2
• 平均质量: 463.65474
• 单一同位素质量: 463.31987757
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc2c(cc1)cccc2)CCC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H41N3O2/c33-29(32-14-5-1-2-6-15-32)12-11-27-23-30(16-13-28(27)31-17-19-34-20-18-31)22-24-9-10-25-7-3-4-8-26(25)21-24/h3-4,7-10,21,27-28H,1-2,5-6,11-20,22-23H2/t27-,28+/m0/s1
• InChIKey: LWONRBOIBIFEBT-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-4-(4-morpholinyl)-1-(2-naphthylmethyl)-3-piperidinyl]propanoyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29873976
• LogD (pH = 7.4): 1.7504431
• Log P: 3.6959884
• 摩尔折射率: 139.2189 cm^3
• 极化性: 55.64023 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.47
• LOG S: -2.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6