[(4S)-4-amino-5-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-5-oxopentyl]urea

• ChemBase编号: 657132
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCN(CC1)Cc1cccc(c1)Cl)N
• InChI: InChI=1S/C17H26ClN5O2/c18-14-4-1-3-13(11-14)12-22-7-9-23(10-8-22)16(24)15(19)5-2-6-21-17(20)25/h1,3-4,11,15H,2,5-10,12,19H2,(H3,20,21,25)/t15-/m0/s1
• InChIKey: AAFNFGGBNFKJQS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-4-amino-5-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-5-oxopentyl]urea
• IUPAC传统名: (4S)-4-amino-5-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-5-oxopentylurea
• 别名: N-{(4S)-4-amino-5-[4-(3-chlorobenzyl)-1-piperazinyl]-5-oxopentyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.315113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0322657
• LogD (pH = 7.4): -0.67784536
• Log P: 0.1461673
• 摩尔折射率: 98.4121 cm^3
• 极化性: 38.35001 Å^3
• 极化表面积: 104.69 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: 0.51
• LOG S: -2.32
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 7