1-{4-[2-(cyclohexylmethyl)morpholine-4-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 575805
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H32N2O3/c1-15(22)20-9-7-17(8-10-20)19(23)21-11-12-24-18(14-21)13-16-5-3-2-4-6-16/h16-18H,2-14H2,1H3
• InChIKey: BAEPXQIATRHCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclohexylmethyl)morpholine-4-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(cyclohexylmethyl)morpholine-4-carbonyl]piperidin-1-yl}ethanone
• 别名: 4-[(1-acetyl-4-piperidinyl)carbonyl]-2-(cyclohexylmethyl)morpholine

理论计算性质

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 93.4245 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4527481
• LogD (pH = 7.4): 1.4527488
• Log P: 1.4527488