2-(piperidin-1-yl)-N-(piperidin-4-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 576756
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C1(C(=O)NC2CCNCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NC1CCNCC1
• InChI: InChI=1S/C20H29N3O/c24-19(22-18-8-10-21-11-9-18)20(23-12-4-1-5-13-23)14-16-6-2-3-7-17(16)15-20/h2-3,6-7,18,21H,1,4-5,8-15H2,(H,22,24)
• InChIKey: OQNDVZBDTQNIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-(piperidin-4-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-(piperidin-4-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-4-piperidinyl-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.598938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0047064
• LogD (pH = 7.4): -1.5479094
• Log P: 1.9199476
• 摩尔折射率: 97.4772 cm^3
• 极化性: 38.194008 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: 2.45
• LOG S: -3.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3