(3R,4R)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 339216
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O2/c1-27(14-10-19-5-3-4-12-25-19)22-11-15-28(17-23(22)30)18-24-26-13-16-29(24)20-6-8-21(31-2)9-7-20/h3-9,12-13,16,22-23,30H,10-11,14-15,17-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: NKRDIKDHJRMGPB-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.944768
• LogD (pH = 7.4): -0.031487003
• Log P: 1.755099
• 摩尔折射率: 131.5204 cm^3
• 极化性: 48.07232 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.18
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7