N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 318637
• 分子式: C25H43N5O
• 平均质量: 429.64182
• 单一同位素质量: 429.34676102
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H43N5O/c1-21-17-22(2)30(26-21)20-25(31)29(16-15-27-12-6-3-7-13-27)19-23-9-8-14-28(18-23)24-10-4-5-11-24/h17,23-24H,3-16,18-20H2,1-2H3
• InChIKey: QDFQGZVPFXPYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.575558
• LogD (pH = 7.4): -0.74386704
• Log P: 2.6031063
• 摩尔折射率: 139.1474 cm^3
• 极化性: 49.569534 Å^3
• 极化表面积: 44.61 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: 4.15
• LOG S: -3.65
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8