1-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 393240
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2CCC(C(=O)N)CC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c22-19(25)16-8-12-23(13-9-16)20(26)21(24-10-4-1-5-11-24)14-17-6-2-3-7-18(17)15-21/h2-3,6-7,16H,1,4-5,8-15H2,(H2,22,25)
• InChIKey: NFXNBTNTMWLJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-1-yl)-1,3-dihydroindene-2-carbonyl]piperidine-4-carboxamide
• 别名: 1-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.067596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1458727
• LogD (pH = 7.4): 0.597001
• Log P: 1.7660335
• 摩尔折射率: 102.4216 cm^3
• 极化性: 39.704422 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.2
• LOG S: -1.41
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3