2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 858299
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(C1CN(C2CCN(c3nccnc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H29N5O/c25-19(23-9-1-2-10-23)16-4-3-11-24(15-16)17-5-12-22(13-6-17)18-14-20-7-8-21-18/h7-8,14,16-17H,1-6,9-13,15H2
• InChIKey: LHOQXBWRJOHBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazine
• 别名: 1'-pyrazin-2-yl-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8315625
• LogD (pH = 7.4): -1.5138416
• Log P: 0.54243356
• 摩尔折射率: 99.3219 cm^3
• 极化性: 37.84898 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: 1.35
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3