1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 773590
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2n(ccn2)CC)CC1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-5-22-12-8-21-18(22)16-6-10-23(11-7-16)19(25)15(4)24-13-9-20-17(24)14(2)3/h8-9,12-16H,5-7,10-11H2,1-4H3
• InChIKey: YFWYDXFNAOKYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35378394
• LogD (pH = 7.4): 1.8235655
• Log P: 1.9869767
• 摩尔折射率: 98.5827 cm^3
• 极化性: 37.810802 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5