[(3S,5R)-5-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methanol

• ChemBase编号: 652746
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-16-18-12-17(13-22-8-10-26-11-9-22)14-23(15-18)20(25)21(6-7-21)19-4-2-1-3-5-19/h1-5,17-18,24H,6-16H2/t17-,18+/m1/s1
• InChIKey: DHAZRZDYGJIJTB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[(1-phenylcyclopropyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6083704
• LogD (pH = 7.4): 0.9235454
• Log P: 1.1669924
• 摩尔折射率: 101.8008 cm^3
• 极化性: 39.809204 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5