1-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 457649
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)C)CN1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-15-5-6-17(19-13-15)18(14-20-9-3-4-10-20)7-11-21(12-8-18)16(2)22/h5-6,13H,3-4,7-12,14H2,1-2H3
• InChIKey: CRBOSUBGJHMLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 2-[1-acetyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7857304
• LogD (pH = 7.4): -0.29327533
• Log P: 1.5036722
• 摩尔折射率: 89.0748 cm^3
• 极化性: 34.57059 Å^3
• 极化表面积: 36.44 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: 1.74
• LOG S: -2.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3