2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 853438
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1CCNCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C19H27N5O2/c1-23-17-3-2-14(18(26)21-11-13-4-7-20-8-5-13)10-16(17)22-19(23)24-9-6-15(25)12-24/h2-3,10,13,15,20,25H,4-9,11-12H2,1H3,(H,21,26)/t15-/m0/s1
• InChIKey: JCXBYQUXXRERNU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(piperidin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(4-piperidinylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.670117
• LogD (pH = 7.4): -1.8438567
• Log P: 0.7122491
• 摩尔折射率: 101.5755 cm^3
• 极化性: 39.475132 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.27
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4