3-(1-methylpiperidin-2-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 486937
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(C1)c1cnccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H25N3O/c1-19-10-3-2-6-16(19)7-8-17(21)20-12-15(13-20)14-5-4-9-18-11-14/h4-5,9,11,15-16H,2-3,6-8,10,12-13H2,1H3
• InChIKey: XPVJHXCXCNZIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(1-methyl-2-piperidinyl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4119513
• LogD (pH = 7.4): -0.9640485
• Log P: 1.0282593
• 摩尔折射率: 84.2058 cm^3
• 极化性: 32.804443 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -0.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4