(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 440184
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-23(18(25)17(20)12-16-13-21-15-22-16)14-19(8-4-2-5-9-19)24-10-6-3-7-11-24/h13,15,17H,2-12,14,20H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: IECVMZBEAPLHQE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.092273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6125083
• LogD (pH = 7.4): -1.4178348
• Log P: 1.2214279
• 摩尔折射率: 100.1738 cm^3
• 极化性: 39.41004 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6