[(4S)-4-amino-5-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-5-oxopentyl]urea

• ChemBase编号: 473319
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCC(CC1)Cc1ccc(cc1)F)N
• InChI: InChI=1S/C18H27FN4O2/c19-15-5-3-13(4-6-15)12-14-7-10-23(11-8-14)17(24)16(20)2-1-9-22-18(21)25/h3-6,14,16H,1-2,7-12,20H2,(H3,21,22,25)/t16-/m0/s1
• InChIKey: SOZAMLLKCYPMLK-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352698
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6583526
• LogD (pH = 7.4): 0.025833234
• Log P: 0.82898974
• 摩尔折射率: 94.5476 cm^3
• 极化性: 36.389587 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: 1.53
• LOG S: -3.06
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7