N-cyclopropyl-1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 550311
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-26-19-17(20-8-9-21-19)23-11-6-16(7-12-23)24-10-2-3-14(13-24)18(25)22-15-4-5-15/h8-9,14-16H,2-7,10-13H2,1H3,(H,22,25)
• InChIKey: FVYQUSCKMDPKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-methoxypyrazin-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.38622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.521666
• LogD (pH = 7.4): -1.1160896
• Log P: 0.81531084
• 摩尔折射率: 100.8721 cm^3
• 极化性: 38.54524 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5