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

• ChemBase编号: 777962
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cnccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-22(11-7-17-6-2-3-10-21-17)18-8-12-23(15-19(18)24)14-16-5-4-9-20-13-16/h2-6,9-10,13,18-19,24H,7-8,11-12,14-15H2,1H3/t18-,19-/m1/s1
• InChIKey: WTXPLXNMQYBZRN-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1669943
• LogD (pH = 7.4): -0.97642326
• Log P: 0.8587669
• 摩尔折射率: 95.6249 cm^3
• 极化性: 37.571545 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.14
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6