3-(1-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 672933
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(CC1)CCC(=O)N)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCC(CC1)CCC(=O)N
• InChI: InChI=1S/C21H29N5O3/c1-24-18-4-3-15(12-17(18)23-21(24)26-11-8-16(27)13-26)20(29)25-9-6-14(7-10-25)2-5-19(22)28/h3-4,12,14,16,27H,2,5-11,13H2,1H3,(H2,22,28)/t16-/m0/s1
• InChIKey: RZPILZRSAJBKMV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carbonyl}piperidin-4-yl)propanamide
• 别名: 3-[1-({2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.796735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5747368
• LogD (pH = 7.4): 0.72850543
• Log P: 0.7309044
• 摩尔折射率: 110.878 cm^3
• 极化性: 42.850895 Å^3
• 极化表面积: 104.69 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: 2
• Log P: -1.21
• LOG S: -2.39
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 5