1-(2,3-dihydro-1H-indene-1-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 853488
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCc2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c26-21(24-15-18-6-3-4-12-23-18)17-10-13-25(14-11-17)22(27)20-9-8-16-5-1-2-7-19(16)20/h1-7,12,17,20H,8-11,13-15H2,(H,24,26)
• InChIKey: WTIDRUXZCJODEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.18804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9042195
• LogD (pH = 7.4): 1.9219706
• Log P: 1.9222021
• 摩尔折射率: 103.829 cm^3
• 极化性: 40.23221 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4