(3S,4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 324532
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c(cc(c(c1)OCC)OC)Cl
• Canonical SMILES: CCOc1cc(CN2C[C@@H]([C@H](C2)O)N2CCCCC2)c(cc1OC)Cl
• InChI: InChI=1S/C19H29ClN2O3/c1-3-25-19-9-14(15(20)10-18(19)24-2)11-21-12-16(17(23)13-21)22-7-5-4-6-8-22/h9-10,16-17,23H,3-8,11-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: WPUMIKMAWZBHAF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-chloro-5-ethoxy-4-methoxybenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5540571
• LogD (pH = 7.4): 1.0145818
• Log P: 2.6870706
• 摩尔折射率: 100.9053 cm^3
• 极化性: 39.705547 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6