5-methyl-2-[1-(oxane-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 522201
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)C2OCCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)C1CCCCO1)CN1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-18-7-8-20(23-16-18)22(17-24-11-3-4-12-24)9-13-25(14-10-22)21(26)19-6-2-5-15-27-19/h7-8,16,19H,2-6,9-15,17H2,1H3
• InChIKey: CJQBHRYIMLQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[1-(oxane-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[1-(oxane-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 5-methyl-2-[4-(pyrrolidin-1-ylmethyl)-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8975295
• LogD (pH = 7.4): 0.5949255
• Log P: 2.3918731
• 摩尔折射率: 107.4155 cm^3
• 极化性: 41.89789 Å^3
• 极化表面积: 45.67 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: 1.99
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4