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

• ChemBase编号: 764696
• 分子式: C32H40N4O2
• 平均质量: 512.6856
• 单一同位素质量: 512.31512654
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN(C)C)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C32H40N4O2/c1-35(2)16-6-15-33-31(37)28-18-29(32(38)34-30-14-13-25-9-5-10-27(25)19-30)22-36(21-28)20-23-11-12-24-7-3-4-8-26(24)17-23/h3-4,7-8,11-14,17,19,28-29H,5-6,9-10,15-16,18,20-22H2,1-2H3,(H,33,37)(H,34,38)/t28-,29+/m0/s1
• InChIKey: VMIYKEUGHUGBIN-URLMMPGGSA-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-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[3-(dimethylamino)propyl]-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.269463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.218409
• LogD (pH = 7.4): 0.60418457
• Log P: 4.449115
• 摩尔折射率: 156.1266 cm^3
• 极化性: 60.78794 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 6.39
• LOG S: -4.97
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8