(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 588657
• 分子式: C29H39N5O3
• 平均质量: 505.65166
• 单一同位素质量: 505.30529013
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C29H39N5O3/c35-28(31-9-2-12-33-13-15-37-16-14-33)25-17-26(21-34(20-25)19-22-7-10-30-11-8-22)29(36)32-27-6-5-23-3-1-4-24(23)18-27/h5-8,10-11,18,25-26H,1-4,9,12-17,19-21H2,(H,31,35)(H,32,36)/t25-,26+/m0/s1
• InChIKey: WBHJJTCSYUPXCD-IZZNHLLZSA-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-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.256538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4972565
• LogD (pH = 7.4): 0.5856008
• Log P: 2.023465
• 摩尔折射率: 146.594 cm^3
• 极化性: 55.977463 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.24
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9