1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 840510
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCC2OCCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)COCC1CCCO1
• InChI: InChI=1S/C20H31N3O3/c24-19(15-25-14-18-5-2-12-26-18)22-9-6-17(7-10-22)20-21-8-11-23(20)13-16-3-1-4-16/h8,11,16-18H,1-7,9-10,12-15H2
• InChIKey: MPTMRSRVEGKTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(tetrahydro-2-furanylmethoxy)acetyl]piperidine

理论计算性质

JChem

• 摩尔折射率: 99.5988 cm^3
• 极化性: 38.79117 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.819077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7042981
• LogD (pH = 7.4): 1.3541327
• Log P: 1.3846502

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.99