(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 824186
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(C(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C29H33N3O2/c1-31(2)29(34)26-15-25(28(33)30-27-13-12-22-8-5-9-24(22)16-27)18-32(19-26)17-20-10-11-21-6-3-4-7-23(21)14-20/h3-4,6-7,10-14,16,25-26H,5,8-9,15,17-19H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: PAHFFBIZGIVLTF-FTJBHMTQSA-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-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(2,3-dihydro-1H-inden-5-yl)-N,N-dimethyl-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.282761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2189547
• LogD (pH = 7.4): 2.5329916
• Log P: 4.5941863
• 摩尔折射率: 138.1388 cm^3
• 极化性: 53.728542 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.0
• LOG S: -5.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5