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

• ChemBase编号: 382754
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-21-7-4-8-22(10-9-21)12-16-11-17(15-24)14-23(13-16)19(25)18-5-2-3-6-20-18/h2-3,5-6,16-17,24H,4,7-15H2,1H3/t16-,17+/m1/s1
• InChIKey: LFHLULHDNZAPNF-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8227572
• LogD (pH = 7.4): -2.2901452
• Log P: -0.15469
• 摩尔折射率: 99.7882 cm^3
• 极化性: 38.424095 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4