(2S)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 599989
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1n(cc(n1)CN1[C@H](C(=O)N)CCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H27N7O/c1-14-11-17(4-7-21-14)24-9-5-16(6-10-24)26-13-15(22-23-26)12-25-8-2-3-18(25)19(20)27/h4,7,11,13,16,18H,2-3,5-6,8-10,12H2,1H3,(H2,20,27)/t18-/m0/s1
• InChIKey: RBYPDTNGODXOMS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.552941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.729509
• LogD (pH = 7.4): -1.1011655
• Log P: 0.16351722
• 摩尔折射率: 114.9162 cm^3
• 极化性: 39.32215 Å^3
• 极化表面积: 93.17 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: 0.5
• LOG S: -2.32
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5