4-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide

• ChemBase编号: 347613
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C1(C(=O)N(C)C)CN(C2CCN(c3cc(c(cc3)C)Cl)CC2)CCO1
• Canonical SMILES: O=C(C1OCCN(C1)C1CCN(CC1)c1ccc(c(c1)Cl)C)N(C)C
• InChI: InChI=1S/C19H28ClN3O2/c1-14-4-5-16(12-17(14)20)22-8-6-15(7-9-22)23-10-11-25-18(13-23)19(24)21(2)3/h4-5,12,15,18H,6-11,13H2,1-3H3
• InChIKey: CIKYILZEOFDNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide
• IUPAC传统名: 4-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide
• 别名: 4-[1-(3-chloro-4-methylphenyl)-4-piperidinyl]-N,N-dimethyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.93748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16396123
• LogD (pH = 7.4): 1.8671813
• Log P: 2.3374104
• 摩尔折射率: 102.3037 cm^3
• 极化性: 39.17275 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3