(3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 712039
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCC1CCCN1C)C
• InChI: InChI=1S/C24H40N4O2/c1-18(2)14-28-15-20(17-30-23-8-7-19(3)26-13-23)12-21(16-28)24(29)25-10-9-22-6-5-11-27(22)4/h7-8,13,18,20-22H,5-6,9-12,14-17H2,1-4H3,(H,25,29)/t20-,21+,22?/m0/s1
• InChIKey: JBJPZUCCBGAGMR-UGGDCYSXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.749914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0689974
• LogD (pH = 7.4): -2.3996265
• Log P: 1.8420933
• 摩尔折射率: 121.7708 cm^3
• 极化性: 47.827045 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.36
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8