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

• ChemBase ID: 853438
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(piperidin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(4-piperidinylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.670117
• LogD (pH = 7.4): -1.8438567
• Log P: 0.7122491
• Molar Refractivity: 101.5755 cm^3
• Polarizability: 39.475132 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -3.27
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4