1-methyl-4-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 660609
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H31N5O/c1-16-5-3-4-8-25(16)18-14-24(15-18)19-13-17(6-7-21-19)20(26)23-11-9-22(2)10-12-23/h6-7,13,16,18H,3-5,8-12,14-15H2,1-2H3
• InChIKey: CZUNFFBDOUNDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2043765
• LogD (pH = 7.4): 0.8082715
• Log P: 1.7770146
• 摩尔折射率: 105.8462 cm^3
• 极化性: 40.05006 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3