(3S,4S)-4-(3-methoxyphenyl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 468158
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(nccc1)OC)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccnc1OC
• InChI: InChI=1S/C19H24N2O3/c1-23-16-7-3-5-14(11-16)17-8-10-21(13-18(17)22)12-15-6-4-9-20-19(15)24-2/h3-7,9,11,17-18,22H,8,10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FQENPHVTAVNFTH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01728978
• LogD (pH = 7.4): 1.7371119
• Log P: 2.2503245
• 摩尔折射率: 93.7538 cm^3
• 极化性: 36.44566 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 2.71
• LOG S: -2.9
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5