4-{[(3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 537396
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(Cc2n(ccn2)C)C[C@H](C1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@@H](CN(C1)Cc1nccn1C)CN1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c1-22-7-4-21-19(22)16-24-14-17(13-23-8-10-27-11-9-23)12-18(15-24)20(26)25-5-2-3-6-25/h4,7,17-18H,2-3,5-6,8-16H2,1H3/t17-,18-/m1/s1
• InChIKey: YIRMJTYZBVOPMH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[(3S,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[(3S,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0671487
• LogD (pH = 7.4): -0.88765657
• Log P: -0.17166281
• 摩尔折射率: 106.2665 cm^3
• 极化性: 41.139957 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.28
• LOG S: 1.21
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5