1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 564165
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1onc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H24ClN3O2/c1-22(13-15-6-3-2-4-7-15)16-8-5-11-23(14-16)19(24)10-9-17-12-18(20)21-25-17/h2-4,6-7,12,16H,5,8-11,13-14H2,1H3
• InChIKey: XXRKRUGZCGBJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: N-benzyl-1-[3-(3-chloro-5-isoxazolyl)propanoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19717373
• LogD (pH = 7.4): 1.4949696
• Log P: 2.8575153
• 摩尔折射率: 100.7647 cm^3
• 极化性: 38.288048 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6