2-(3-chlorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 776123
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(CNC(=O)Cc2cc(Cl)ccc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-3-1-2-15(12-17)13-19(24)22-14-18(16-4-6-21-7-5-16)23-8-10-25-11-9-23/h1-7,12,18H,8-11,13-14H2,(H,22,24)
• InChIKey: ODDHLLZMSLEBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.733373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5573161
• LogD (pH = 7.4): 1.9889773
• Log P: 1.998484
• 摩尔折射率: 98.1088 cm^3
• 极化性: 38.314503 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.74
• LOG S: -1.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6