1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 860561
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c18-17(23)11-5-7-20(8-6-11)10-15(22)19-16-13-4-2-1-3-12(13)9-14(16)21/h1-4,11,14,16,21H,5-10H2,(H2,18,23)(H,19,22)/t14-,16+/m0/s1
• InChIKey: NGMFWSQAJLVGJC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.031462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2245648
• LogD (pH = 7.4): -0.6959683
• Log P: -0.455152
• 摩尔折射率: 86.5506 cm^3
• 极化性: 33.69824 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.67
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4