(2S)-2-amino-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-cyclohexylethan-1-one

• ChemBase编号: 497647
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](C2CCCCC2)N)CC1)CC1CCC1
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c22-19(17-7-2-1-3-8-17)21(26)24-12-9-18(10-13-24)20-23-11-14-25(20)15-16-5-4-6-16/h11,14,16-19H,1-10,12-13,15,22H2/t19-/m0/s1
• InChIKey: CDPYJBXUFXCAGQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-cyclohexylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-cyclohexylethanone
• 别名: ((1S)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-cyclohexyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8489307
• LogD (pH = 7.4): 1.3920023
• Log P: 2.5422924
• 摩尔折射率: 103.7407 cm^3
• 极化性: 40.756897 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5