[(4S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-4-amino-5-oxopentyl]urea

• ChemBase编号: 614289
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(CCN(C(=O)[C@@H](N)CCCNC(=O)N)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)CCCNC(=O)N
• InChI: InChI=1S/C19H28N4O3/c1-14(24)19(15-6-3-2-4-7-15)9-12-23(13-10-19)17(25)16(20)8-5-11-22-18(21)26/h2-4,6-7,16H,5,8-13,20H2,1H3,(H3,21,22,26)/t16-/m0/s1
• InChIKey: PTLKWNMLAFLTRS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-4-amino-5-oxopentyl]urea
• IUPAC传统名: (4S)-5-(4-acetyl-4-phenylpiperidin-1-yl)-4-amino-5-oxopentylurea
• 别名: N-[(4S)-5-(4-acetyl-4-phenyl-1-piperidinyl)-4-amino-5-oxopentyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.306021
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2729208
• LogD (pH = 7.4): -0.5789207
• Log P: 0.063084364
• 摩尔折射率: 99.4736 cm^3
• 极化性: 38.70104 Å^3
• 极化表面积: 118.52 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: 0.41
• LOG S: -2.18
• 极化表面积: 118.52 Å^2
• 可自由旋转的化学键: 7