(3S,4S)-4-(piperidin-1-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 667219
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H30N2O4/c1-23-14-9-18(24-2)15(19(10-14)25-3)11-20-12-16(17(22)13-20)21-7-5-4-6-8-21/h9-10,16-17,22H,4-8,11-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: XYOFPWVKSIPRPW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(piperidin-1-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(piperidin-1-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-piperidin-1-yl-1-(2,4,6-trimethoxybenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6361355
• LogD (pH = 7.4): -0.024455218
• Log P: 1.5685467
• 摩尔折射率: 97.8151 cm^3
• 极化性: 38.51128 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.184992
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 0.89
• LOG S: -1.51
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6