N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 748665
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(CC1c2c(CC1)cccc2)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C21H29N3O2/c25-20(13-16-6-5-15-3-1-2-4-19(15)16)22-18-9-11-24(12-10-18)14-21(26)23-17-7-8-17/h1-4,16-18H,5-14H2,(H,22,25)(H,23,26)
• InChIKey: MERSZEDNMGIWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.279473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49091128
• LogD (pH = 7.4): 0.9895948
• Log P: 1.1960982
• 摩尔折射率: 101.9389 cm^3
• 极化性: 39.628986 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6