5-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}-2-methylpyridine

• ChemBase编号: 324573
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H35N3O4/c1-19-6-8-23(14-27-19)33-18-21-12-22(26(30)29-10-4-5-11-29)17-28(16-21)15-20-7-9-24(31-2)25(13-20)32-3/h6-9,13-14,21-22H,4-5,10-12,15-18H2,1-3H3/t21-,22+/m0/s1
• InChIKey: BIHXSVRAICUOMJ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}-2-methylpyridine
• IUPAC传统名: 5-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}-2-methylpyridine
• 别名: 5-{[(3S,5R)-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methoxy}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8822751
• LogD (pH = 7.4): 1.0276718
• Log P: 2.0922256
• 摩尔折射率: 127.9076 cm^3
• 极化性: 49.877483 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.53
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6