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

• ChemBase编号: 587044
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN(C)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C28H38N4O3/c1-31(2)14-4-13-29-27(34)23-15-24(19-32(18-23)17-20-7-11-26(33)12-8-20)28(35)30-25-10-9-21-5-3-6-22(21)16-25/h7-12,16,23-24,33H,3-6,13-15,17-19H2,1-2H3,(H,29,34)(H,30,35)/t23-,24+/m0/s1
• InChIKey: CMSPLLIIYNFPNR-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.770569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2882953
• LogD (pH = 7.4): -0.19882269
• Log P: 2.4384568
• 摩尔折射率: 141.6573 cm^3
• 极化性: 53.834568 Å^3
• 极化表面积: 84.91 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: 5
• 质子供体: 3
• Log P: 4.55
• LOG S: -3.71
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8