2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 456122
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(c(ncc1)C1CCN(CC(=O)NCC2OCCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1nccn1CC1CCC1)NCC1CCCO1
• InChI: InChI=1S/C20H32N4O2/c25-19(22-13-18-5-2-12-26-18)15-23-9-6-17(7-10-23)20-21-8-11-24(20)14-16-3-1-4-16/h8,11,16-18H,1-7,9-10,12-15H2,(H,22,25)
• InChIKey: VGSQUJADRFVLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.344705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2959296
• LogD (pH = 7.4): 0.90683585
• Log P: 1.2265941
• 摩尔折射率: 101.6777 cm^3
• 极化性: 39.536102 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7