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

• ChemBase编号: 638748
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCC)CN(C1)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H37N3O2/c1-2-3-15-29-27(32)24-17-25(20-31(19-24)16-14-21-8-5-4-6-9-21)28(33)30-26-13-12-22-10-7-11-23(22)18-26/h4-6,8-9,12-13,18,24-25H,2-3,7,10-11,14-17,19-20H2,1H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
• InChIKey: NXILHCWEOMMKEC-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6107863
• LogD (pH = 7.4): 2.902935
• Log P: 4.9935937
• 摩尔折射率: 135.4205 cm^3
• 极化性: 51.641388 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.25
• LOG S: -6.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7