1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 473556
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H29N3O2/c1-22(13-10-17-6-3-4-11-21-17)18-7-5-12-23(14-18)15-19-8-9-20(25-19)16-24-2/h3-4,6,8-9,11,18H,5,7,10,12-16H2,1-2H3
• InChIKey: UCIBBXYOWYQOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3336152
• LogD (pH = 7.4): 0.24577461
• Log P: 2.0801616
• 摩尔折射率: 100.2994 cm^3
• 极化性: 39.078556 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.33
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7