1-[(3-methylpyridin-2-yl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazine

• ChemBase编号: 655467
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H29N5O/c1-18-6-4-10-23-20(18)17-25-12-14-26(15-13-25)22(28)19-7-5-11-27(16-19)21-8-2-3-9-24-21/h2-4,6,8-10,19H,5,7,11-17H2,1H3
• InChIKey: VYPBGRCLPRCSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8732602
• LogD (pH = 7.4): 2.2199771
• Log P: 2.276316
• 摩尔折射率: 111.5115 cm^3
• 极化性: 42.56284 Å^3
• 极化表面积: 52.57 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: 1.27
• LOG S: -1.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4