(3R,4R)-4-amino-1-{[3-(4-methoxyphenoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 718449
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cc(Oc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C19H24N2O3/c1-23-15-5-7-16(8-6-15)24-17-4-2-3-14(11-17)12-21-10-9-18(20)19(22)13-21/h2-8,11,18-19,22H,9-10,12-13,20H2,1H3/t18-,19-/m1/s1
• InChIKey: GPMACNPNVAYMRI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[3-(4-methoxyphenoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[3-(4-methoxyphenoxy)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[3-(4-methoxyphenoxy)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.76009
• LogD (pH = 7.4): -0.69835174
• Log P: 1.7781416
• 摩尔折射率: 93.7836 cm^3
• 极化性: 37.164387 Å^3
• 极化表面积: 67.95 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: 2
• Log P: 1.86
• LOG S: -2.17
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 5