2-(piperidin-1-yl)-N-(pyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 324112
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C1(C(=O)NC2CCNC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NC1CNCC1
• InChI: InChI=1S/C19H27N3O/c23-18(21-17-8-9-20-14-17)19(22-10-4-1-5-11-22)12-15-6-2-3-7-16(15)13-19/h2-3,6-7,17,20H,1,4-5,8-14H2,(H,21,23)
• InChIKey: AXUBTFHWMSFPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-(pyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-(pyrrolidin-3-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-3-pyrrolidinyl-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.520716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0527983
• LogD (pH = 7.4): -1.8582205
• Log P: 1.8599879
• 摩尔折射率: 92.6118 cm^3
• 极化性: 36.34947 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3