(3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 823277
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C29H38N4O2/c1-22-9-12-28(17-31-22)35-21-24-16-27(29(34)30-13-6-14-32(2)3)20-33(19-24)18-23-10-11-25-7-4-5-8-26(25)15-23/h4-5,7-12,15,17,24,27H,6,13-14,16,18-21H2,1-3H3,(H,30,34)/t24-,27+/m0/s1
• InChIKey: DEBKQTJBIWLFDS-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.676934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8955545
• LogD (pH = 7.4): -0.8021611
• Log P: 2.8461754
• 摩尔折射率: 141.8782 cm^3
• 极化性: 56.494637 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9