1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 786124
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCc2nccnc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCc1cnccn1
• InChI: InChI=1S/C18H27N3O2/c22-18(7-6-16-13-19-8-9-20-16)21-10-11-23-17(14-21)12-15-4-2-1-3-5-15/h8-9,13,15,17H,1-7,10-12,14H2
• InChIKey: JIUDISFCDWLBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(cyclohexylmethyl)-4-[3-(2-pyrazinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4567037
• LogD (pH = 7.4): 1.4567082
• Log P: 1.4567082
• 摩尔折射率: 88.0123 cm^3
• 极化性: 34.76183 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.75
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5