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

• ChemBase编号: 504205
• 分子式: C31H42N4O3
• 平均质量: 518.69018
• 单一同位素质量: 518.32569122
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C31H42N4O3/c36-30(32-13-5-14-34-16-18-38-19-17-34)27-20-28(23-35(22-27)15-12-24-6-2-1-3-7-24)31(37)33-29-11-10-25-8-4-9-26(25)21-29/h1-3,6-7,10-11,21,27-28H,4-5,8-9,12-20,22-23H2,(H,32,36)(H,33,37)/t27-,28+/m0/s1
• InChIKey: UHVNHXZYUQIQAC-WUFINQPMSA-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-(2-phenylethyl)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-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[3-(4-morpholinyl)propyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.26779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3661727
• LogD (pH = 7.4): 1.2924782
• Log P: 3.5297985
• 摩尔折射率: 153.5059 cm^3
• 极化性: 58.646885 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.4
• LOG S: -4.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10