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

• ChemBase编号: 560451
• 分子式: C34H35N3O3
• 平均质量: 533.66
• 单一同位素质量: 533.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C34H35N3O3/c38-31-15-11-23(12-16-31)20-37-21-28(33(39)35-19-27-9-4-7-25-5-1-2-10-32(25)27)17-29(22-37)34(40)36-30-14-13-24-6-3-8-26(24)18-30/h1-2,4-5,7,9-16,18,28-29,38H,3,6,8,17,19-22H2,(H,35,39)(H,36,40)/t28-,29+/m0/s1
• InChIKey: OTRRAUITISAPCQ-URLMMPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.592911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6671348
• LogD (pH = 7.4): 4.3165455
• Log P: 5.430038
• 摩尔折射率: 159.8356 cm^3
• 极化性: 62.078835 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 6.68
• LOG S: -6.36
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7