(3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-amine

• ChemBase编号: 863119
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)c(c2ccccc2)ccnc1C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-13-18(15(8-10-21-13)14-6-4-3-5-7-14)19(23)22-11-9-16(20)17(12-22)24-2/h3-8,10,16-17H,9,11-12,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XUWBEVRFJPWYAW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0736406
• LogD (pH = 7.4): -0.8768894
• Log P: 0.99617094
• 摩尔折射率: 93.7307 cm^3
• 极化性: 37.53065 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.95
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3