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

• ChemBase编号: 701765
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c24-19(21-15-6-7-15)13-23-11-9-16(10-12-23)22-20(25)18-8-5-14-3-1-2-4-17(14)18/h1-4,15-16,18H,5-13H2,(H,21,24)(H,22,25)
• InChIKey: FDMOQYAHHCNNGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67951244
• LogD (pH = 7.4): 0.8009934
• Log P: 1.0074967
• 摩尔折射率: 97.3638 cm^3
• 极化性: 37.861816 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5