[(4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentyl]urea

• ChemBase编号: 629428
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCC(CC1)Sc1cccc(c1)C)N
• InChI: InChI=1S/C18H28N4O2S/c1-13-4-2-5-15(12-13)25-14-7-10-22(11-8-14)17(23)16(19)6-3-9-21-18(20)24/h2,4-5,12,14,16H,3,6-11,19H2,1H3,(H3,20,21,24)/t16-/m0/s1
• InChIKey: ALPDMARIOQIGBV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentyl]urea
• IUPAC传统名: (4S)-4-amino-5-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-5-oxopentylurea
• 别名: N-((4S)-4-amino-5-{4-[(3-methylphenyl)thio]-1-piperidinyl}-5-oxopentyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.332908
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7728472
• LogD (pH = 7.4): -0.088661306
• Log P: 0.714495
• 摩尔折射率: 102.3641 cm^3
• 极化性: 39.747803 Å^3
• 极化表面积: 101.45 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: 3
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.32
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7