methyl N-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)carbamate

• ChemBase编号: 483675
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CNC(=O)OC)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-26-18(25)21-11-16(24)22-9-2-3-15(13-22)17-20-8-10-23(17)12-14-4-6-19-7-5-14/h4-8,10,15H,2-3,9,11-13H2,1H3,(H,21,25)
• InChIKey: XVLDDVJBONTJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)carbamate
• IUPAC传统名: methyl N-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)carbamate
• 别名: methyl (2-oxo-2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.312368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8239064
• LogD (pH = 7.4): 0.060071275
• Log P: 0.0917528
• 摩尔折射率: 95.0765 cm^3
• 极化性: 36.596252 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.82
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6