3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 423182
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(Cc2nc(ccc2)C)C)CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(N1CCC(CC1)CCC(=O)N1CCOCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-4-3-5-20(22-17)16-18(2)23-10-8-19(9-11-23)6-7-21(25)24-12-14-26-15-13-24/h3-5,18-19H,6-16H2,1-2H3
• InChIKey: MEXMONMJCFSIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6608968
• LogD (pH = 7.4): -0.20791468
• Log P: 1.6915898
• 摩尔折射率: 103.8794 cm^3
• 极化性: 40.710014 Å^3
• 极化表面积: 45.67 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: 1.8
• LOG S: -1.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6