(2S)-2-amino-2-cyclohexyl-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 432239
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](C2CCCCC2)N)CC1)Cc1ncccc1
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H31N5O/c23-20(17-6-2-1-3-7-17)22(28)26-13-9-18(10-14-26)21-25-12-15-27(21)16-19-8-4-5-11-24-19/h4-5,8,11-12,15,17-18,20H,1-3,6-7,9-10,13-14,16,23H2/t20-/m0/s1
• InChIKey: MLXXJFLTVQBORN-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclohexyl-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: ((1S)-1-cyclohexyl-2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5596055
• LogD (pH = 7.4): 0.7567453
• Log P: 1.905419
• 摩尔折射率: 109.1312 cm^3
• 极化性: 42.815887 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.24
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5