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

• ChemBase编号: 355748
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C23H33N3O/c1-18(2)20-9-7-19(8-10-20)16-26-15-12-22(23(27)17-26)25(3)14-11-21-6-4-5-13-24-21/h4-10,13,18,22-23,27H,11-12,14-17H2,1-3H3/t22-,23-/m1/s1
• InChIKey: MJLKXHAVIAVBJR-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.175659
• LogD (pH = 7.4): 1.3426602
• Log P: 3.3214486
• 摩尔折射率: 111.9726 cm^3
• 极化性: 43.947315 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: 3.68
• LOG S: -3.11
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6