3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 686132
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H30N2O3/c1-15-12-18(24-16(15)2)14-20-7-3-4-17(13-20)5-6-19(22)21-8-10-23-11-9-21/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: OLROWCPMCSLTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1305841
• LogD (pH = 7.4): 0.57508016
• Log P: 1.8940156
• 摩尔折射率: 95.3536 cm^3
• 极化性: 36.633114 Å^3
• 极化表面积: 45.92 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: 2.31
• LOG S: -1.78
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5