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

• ChemBase编号: 820010
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)C2CCOCC2)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)C1CCOCC1
• InChI: InChI=1S/C19H35N3O3/c1-20-5-2-6-21(8-7-20)12-16-11-17(15-23)14-22(13-16)19(24)18-3-9-25-10-4-18/h16-18,23H,2-15H2,1H3/t16-,17-/m1/s1
• InChIKey: RHZJHOSPEAAOSP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(oxane-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(oxane-4-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4434023
• LogD (pH = 7.4): -2.9382358
• Log P: -0.7560365
• 摩尔折射率: 100.3973 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 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: -0.63
• LOG S: -2.55
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4