[(4S)-4-amino-5-[4-(2-chlorophenoxy)piperidin-1-yl]-5-oxopentyl]urea

• ChemBase编号: 722281
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: N1(C(=O)[C@@H](N)CCCNC(=O)N)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCC(CC1)Oc1ccccc1Cl)N
• InChI: InChI=1S/C17H25ClN4O3/c18-13-4-1-2-6-15(13)25-12-7-10-22(11-8-12)16(23)14(19)5-3-9-21-17(20)24/h1-2,4,6,12,14H,3,5,7-11,19H2,(H3,20,21,24)/t14-/m0/s1
• InChIKey: QZMRZQUBHIYUQZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-4-amino-5-[4-(2-chlorophenoxy)piperidin-1-yl]-5-oxopentyl]urea
• IUPAC传统名: (4S)-4-amino-5-[4-(2-chlorophenoxy)piperidin-1-yl]-5-oxopentylurea
• 别名: N-{(4S)-4-amino-5-[4-(2-chlorophenoxy)-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): -2.260556
• LogD (pH = 7.4): -0.5763701
• Log P: 0.22678581
• 摩尔折射率: 95.7336 cm^3
• 极化性: 37.55065 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: 1.22
• LOG S: -2.93
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 7