(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N3,N3-dimethylpiperidine-3,5-dicarboxamide

• ChemBase编号: 623242
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)N(C)C)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C25H31N3O3/c1-27(2)25(31)21-12-20(15-28(16-21)14-17-6-10-23(29)11-7-17)24(30)26-22-9-8-18-4-3-5-19(18)13-22/h6-11,13,20-21,29H,3-5,12,14-16H2,1-2H3,(H,26,30)/t20-,21+/m1/s1
• InChIKey: HSGGNQZAWVXPQH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N,N-dimethyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.618842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.116844535
• LogD (pH = 7.4): 1.7213602
• Log P: 2.8899524
• 摩尔折射率: 123.6695 cm^3
• 极化性: 46.781235 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5