2-chloro-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 752946
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCN1CCCCO1
• InChI: InChI=1S/C20H28ClN3O3/c21-18-8-2-1-7-17(18)20(26)22-14-16-6-5-10-23(15-16)19(25)9-12-24-11-3-4-13-27-24/h1-2,7-8,16H,3-6,9-15H2,(H,22,26)
• InChIKey: FLMVDVSACHMMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5542153
• LogD (pH = 7.4): 1.5548304
• Log P: 1.5548385
• 摩尔折射率: 105.901 cm^3
• 极化性: 40.984314 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6