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

• ChemBase编号: 557026
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H39N5O/c1-25-15-11-24-22(25)23(29)28(17-16-26-12-5-2-6-13-26)19-20-8-7-14-27(18-20)21-9-3-4-10-21/h11,15,20-21H,2-10,12-14,16-19H2,1H3
• InChIKey: UGPNVTOGBQTYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-[2-(piperidin-1-yl)ethyl]imidazole-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-(2-piperidin-1-ylethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.505432
• LogD (pH = 7.4): -0.64610577
• Log P: 2.5066652
• 摩尔折射率: 119.0031 cm^3
• 极化性: 45.762257 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.84
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7