4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 479909
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(2)10-11-21-9-7-19-17(21)16-4-3-8-22(14-16)18(23)15-5-12-26(24,25)13-6-15/h7,9,15-16H,3-6,8,10-14H2,1-2H3
• InChIKey: UPYNPBUDESIKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 2-(2-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0953326
• LogD (pH = 7.4): -2.1398575
• Log P: -0.6105482
• 摩尔折射率: 102.318 cm^3
• 极化性: 40.16847 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.7
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5