N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 862893
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-23(22-11-7-17-28-22)26(16-15-24-12-4-1-5-13-24)19-20-8-6-14-25(18-20)21-9-2-3-10-21/h7,11,17,20-21H,1-6,8-10,12-16,18-19H2
• InChIKey: INWQANQNCFKPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.58

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7553513
• LogD (pH = 7.4): 0.15074266
• Log P: 3.084161
• 摩尔折射率: 114.0653 cm^3
• 极化性: 44.046597 Å^3
• 极化表面积: 39.93 Å^2