(3R)-1-[(1-{[1-(3-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 612172
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(F)ccc2)CC1)CN1C[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H27FN6O/c21-17-3-1-2-16(10-17)20(28)26-8-4-15(5-9-26)11-27-14-19(23-24-27)13-25-7-6-18(22)12-25/h1-3,10,14-15,18H,4-9,11-13,22H2/t18-/m1/s1
• InChIKey: BVUHCOAMLMENDY-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{[1-(3-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-[(1-{[1-(3-fluorobenzoyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3R)-1-[(1-{[1-(3-fluorobenzoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1721554
• LogD (pH = 7.4): -1.2328902
• Log P: 0.90549433
• 摩尔折射率: 117.2825 cm^3
• 极化性: 40.1395 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.39
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5