1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 451142
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CC2OCCNC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CC1CNCCO1)C
• InChI: InChI=1S/C18H31N5O2/c1-21(2)10-11-23-9-5-20-18(23)15-3-7-22(8-4-15)17(24)13-16-14-19-6-12-25-16/h5,9,15-16,19H,3-4,6-8,10-14H2,1-2H3
• InChIKey: JTAKSPNQLBFFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(morpholin-2-yl)ethanone
• 别名: N,N-dimethyl-2-{2-[1-(2-morpholinylacetyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.742421
• LogD (pH = 7.4): -3.0886576
• Log P: -0.4795888
• 摩尔折射率: 97.9452 cm^3
• 极化性: 38.18709 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.14
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6