N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 748760
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(26(2,24)25)11-8-17(23)21-10-4-7-16(14-21)18-19-9-12-22(18)13-15-5-3-6-15/h9,12,15-16H,3-8,10-11,13-14H2,1-2H3
• InChIKey: DTWZMJSVYLXGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5201048
• LogD (pH = 7.4): 0.1177509
• Log P: 0.14653452
• 摩尔折射率: 100.7373 cm^3
• 极化性: 39.789673 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6