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

• ChemBase编号: 637756
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)c1ccccc1C)CCc1ccccn1
• InChI: InChI=1S/C27H33N3O/c1-21-8-3-4-12-25(21)23-10-7-9-22(18-23)19-30-17-14-26(27(31)20-30)29(2)16-13-24-11-5-6-15-28-24/h3-12,15,18,26-27,31H,13-14,16-17,19-20H2,1-2H3/t26-,27-/m1/s1
• InChIKey: ZZTRFSYIESYOPR-KAYWLYCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3946587
• LogD (pH = 7.4): 2.1803205
• Log P: 4.2370863
• 摩尔折射率: 127.9592 cm^3
• 极化性: 51.293896 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7