1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 524952
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H31N5O3S/c1-21-14-18(20-15-21)28(26,27)24-11-6-17(7-12-24)23-10-4-5-16(13-23)19(25)22-8-2-3-9-22/h14-17H,2-13H2,1H3
• InChIKey: IASMGTZBOPYKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0519922
• LogD (pH = 7.4): -1.3719978
• Log P: 0.028323505
• 摩尔折射率: 109.0099 cm^3
• 极化性: 42.41505 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.64
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3