4-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 512986
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(CC3)CCc3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N[C@H]1CC[C@H]1NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-16-21(24-15-23-16)22(28)26-20-8-7-19(20)25-18-10-13-27(14-11-18)12-9-17-5-3-2-4-6-17/h2-6,15,18-20,25H,7-14H2,1H3,(H,23,24)(H,26,28)/t19-,20+/m1/s1
• InChIKey: PAAGXZXNOZWRBF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-((1S*,2R*)-2-{[1-(2-phenylethyl)-4-piperidinyl]amino}cyclobutyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.999802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.1644783
• LogD (pH = 7.4): -1.6398966
• Log P: 0.85618246
• 摩尔折射率: 111.8814 cm^3
• 极化性: 43.11949 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7