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

• ChemBase编号: 402797
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCc2ccncc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCc1ccncc1
• InChI: InChI=1S/C19H28N2O2/c22-19(7-6-16-8-10-20-11-9-16)21-12-13-23-18(15-21)14-17-4-2-1-3-5-17/h8-11,17-18H,1-7,12-15H2
• InChIKey: QLUUYBNONXBNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.683899
• LogD (pH = 7.4): 2.7987237
• Log P: 2.8004646
• 摩尔折射率: 90.593 cm^3
• 极化性: 35.65134 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5