3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 345624
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: c1(oc(cc1)CC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C22H37N3O2/c1-3-20-8-9-21(27-20)17-24-14-11-18(12-15-24)7-10-22(26)23-16-19-6-5-13-25(19)4-2/h8-9,18-19H,3-7,10-17H2,1-2H3,(H,23,26)
• InChIKey: TWRBFUUKXYGEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.794815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.51477
• LogD (pH = 7.4): -0.16633704
• Log P: 2.6610043
• 摩尔折射率: 110.9211 cm^3
• 极化性: 43.06568 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -2.97
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7