N-[2-(dimethylamino)ethyl]-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide

• ChemBase编号: 480961
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)NCCN(C)C)CC1)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C21H37N3O2/c1-17(20-7-5-18(2)26-20)9-13-24-14-10-19(11-15-24)6-8-21(25)22-12-16-23(3)4/h5,7,17,19H,6,8-16H2,1-4H3,(H,22,25)
• InChIKey: CKMUSAKFRKVRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.226273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0011573
• LogD (pH = 7.4): -0.928145
• Log P: 2.2584045
• 摩尔折射率: 108.4189 cm^3
• 极化性: 41.879383 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.14
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9