3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 727143
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H37N5O/c1-4-26-15-11-22-20(26)17-25-12-5-6-18(16-25)7-8-21(27)24(3)19-9-13-23(2)14-10-19/h11,15,18-19H,4-10,12-14,16-17H2,1-3H3
• InChIKey: YDUOPSALEPKITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8336875
• LogD (pH = 7.4): -0.58890736
• Log P: 0.9012732
• 摩尔折射率: 111.0755 cm^3
• 极化性: 43.012493 Å^3
• 极化表面积: 44.61 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: 0.45
• LOG S: -1.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6