N,N-dimethyl-3-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 764763
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(c(nccn1)N(C)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C21H34N6O2/c1-24(2)19-20(23-8-7-22-19)25-10-5-18(6-11-25)27-9-3-4-17(16-27)21(28)26-12-14-29-15-13-26/h7-8,17-18H,3-6,9-16H2,1-2H3
• InChIKey: IYCLAMPOCTYOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.7529247
• LogD (pH = 7.4): -1.4328746
• Log P: 0.62063706
• 摩尔折射率: 115.5975 cm^3
• 极化性: 43.37864 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.55
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4