[(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 787770
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C20H32N4O3/c1-22-6-3-7-23(9-8-22)12-16-10-17(15-25)14-24(13-16)20(26)18-4-5-21-19(11-18)27-2/h4-5,11,16-17,25H,3,6-10,12-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: IHEGUHVAXOSZNX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(2-methoxyisonicotinoyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7788026
• LogD (pH = 7.4): -2.255469
• Log P: -0.103754066
• 摩尔折射率: 106.9369 cm^3
• 极化性: 40.948452 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.33
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5