N-{[(3S,4S)-3-hydroxy-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 857539
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1CCCC1)NC[C@H]1[C@@H](CN(Cc2c(ccc(c2)O)OC)CC1)O
• Canonical SMILES: COc1ccc(cc1CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1)O
• InChI: InChI=1S/C19H29N3O4/c1-26-18-5-4-16(23)10-15(18)12-21-9-6-14(17(24)13-21)11-20-19(25)22-7-2-3-8-22/h4-5,10,14,17,23-24H,2-3,6-9,11-13H2,1H3,(H,20,25)/t14-,17+/m0/s1
• InChIKey: JWHUFVSPEKKGDR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(5-hydroxy-2-methoxybenzyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.83413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4985656
• LogD (pH = 7.4): 0.10943689
• Log P: 0.4302883
• 摩尔折射率: 99.9622 cm^3
• 极化性: 38.5994 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.72
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5