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

• ChemBase编号: 839397
• 分子式: C21H29FN6O
• 平均质量: 400.4929632
• 单一同位素质量: 400.2386878
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)F)C)CC1)CN1C[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C21H29FN6O/c1-15-10-17(22)2-3-20(15)21(29)27-8-4-16(5-9-27)11-28-14-19(24-25-28)13-26-7-6-18(23)12-26/h2-3,10,14,16,18H,4-9,11-13,23H2,1H3/t18-/m1/s1
• InChIKey: CVKNJKLVZMHDIK-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.61
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.57

JChem

• 摩尔折射率: 122.3237 cm^3
• 极化性: 41.900085 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6587341
• LogD (pH = 7.4): -0.71946883
• Log P: 1.4189157