4-[({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

• ChemBase编号: 210748
• 分子式: C19H34ClN3O4
• 平均质量: 403.94396
• 单一同位素质量: 403.22378426
• SMILES: C(=O)(N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C19H33N3O4.ClH/c1-12(2)16(20)18(24)22-9-7-14(8-10-22)17(23)21-11-13-3-5-15(6-4-13)19(25)26;/h12-16H,3-11,20H2,1-2H3,(H,21,23)(H,25,26);1H/t13?,15?,16-;/m0./s1
• InChIKey: OYMBPKVEHAMPGF-RLDFLAGFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride
• IUPAC传统名: 4-[({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

登记号

• PubChem SID: 164266658
• PubChem CID: 52994108

理论计算性质

• Acid pKa: 3.9668343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.495039
• LogD (pH = 7.4): -1.5152211
• Log P: -1.488838
• 摩尔折射率: 98.1942 cm^3
• 极化性: 38.76049 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds