(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase编号: 364095
• 分子式: C27H40N4O4
• 平均质量: 484.6309
• 单一同位素质量: 484.30495578
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCCN(C)C
• InChI: InChI=1S/C27H40N4O4/c1-20-7-9-24(15-29-20)35-19-22-13-23(27(32)28-11-6-12-30(2)3)18-31(17-22)16-21-8-10-25(33-4)26(14-21)34-5/h7-10,14-15,22-23H,6,11-13,16-19H2,1-5H3,(H,28,32)/t22-,23+/m0/s1
• InChIKey: ZZFJDKHSIQRDSD-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[3-(dimethylamino)propyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 53.973526 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 15.243615
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7055154
• LogD (pH = 7.4): -1.3597596
• Log P: 1.5413562
• 摩尔折射率: 138.3544 cm^3

Provided by Chembridge

• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.51