1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 471631
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H28ClN3O2/c1-21-9-7-17(8-10-21)22(2)14-19(24)23-11-12-25-18(13-23)15-3-5-16(20)6-4-15/h3-6,17-18H,7-14H2,1-2H3
• InChIKey: DJMFLYNQECMGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-{2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl}-N,1-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.805825
• LogD (pH = 7.4): -0.4377764
• Log P: 1.5051528
• 摩尔折射率: 101.3015 cm^3
• 极化性: 39.624367 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4