(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide

• ChemBase编号: 652217
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N(C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H25N3O2/c1-21(2)18(23)15-8-14(10-19-11-15)17(22)20-16-7-6-12-4-3-5-13(12)9-16/h6-7,9,14-15,19H,3-5,8,10-11H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: JHVRYKNKJQQNDF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(2,3-dihydro-1H-inden-5-yl)-N,N-dimethyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Log P: 1.4971886
• 摩尔折射率: 91.7813 cm^3
• 极化性: 34.744473 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.283205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5376582
• LogD (pH = 7.4): -0.06126115

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2