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

• ChemBase编号: 607348
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC(C1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H23N5O/c1-22-8-10-23(11-9-22)19(25)15-5-7-21-18(12-15)24-13-16(14-24)17-4-2-3-6-20-17/h2-7,12,16H,8-11,13-14H2,1H3
• InChIKey: GAFVILHGMZGESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(pyridin-2-yl)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[3-(pyridin-2-yl)azetidin-1-yl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[3-(2-pyridinyl)-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): -0.2851864
• LogD (pH = 7.4): 1.1051685
• Log P: 1.2092643
• 摩尔折射率: 98.2859 cm^3
• 极化性: 36.82084 Å^3
• 极化表面积: 52.57 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: -0.55
• LOG S: -1.2
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3