[(4S)-4-amino-5-[4-(4-methylphenoxy)piperidin-1-yl]-5-oxopentyl]urea

• ChemBase编号: 397549
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)C)CCCNC(=O)N
• InChI: InChI=1S/C18H28N4O3/c1-13-4-6-14(7-5-13)25-15-8-11-22(12-9-15)17(23)16(19)3-2-10-21-18(20)24/h4-7,15-16H,2-3,8-12,19H2,1H3,(H3,20,21,24)/t16-/m0/s1
• InChIKey: KHSDCQHNCJSWCT-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3511794
• LogD (pH = 7.4): -0.66699344
• Log P: 0.13616252
• 摩尔折射率: 95.97 cm^3
• 极化性: 37.39018 Å^3
• 极化表面积: 110.68 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: 1.14
• LOG S: -2.71
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 7