2-{4-[4-(azocan-1-ylmethyl)phenoxy]piperidine-1-carbonyl}-1,3-benzothiazole

• ChemBase ID: 613154
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: c1(nc2c(s1)cccc2)C(=O)N1CCC(CC1)Oc1ccc(CN2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1nc2c(s1)cccc2)N1CCC(CC1)Oc1ccc(cc1)CN1CCCCCCC1
• InChI: InChI=1S/C27H33N3O2S/c31-27(26-28-24-8-4-5-9-25(24)33-26)30-18-14-23(15-19-30)32-22-12-10-21(11-13-22)20-29-16-6-2-1-3-7-17-29/h4-5,8-13,23H,1-3,6-7,14-20H2
• InChIKey: VHVDWWYSDTWOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(azocan-1-ylmethyl)phenoxy]piperidine-1-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{4-[4-(azocan-1-ylmethyl)phenoxy]piperidine-1-carbonyl}-1,3-benzothiazole
• Synonyms: 2-({4-[4-(1-azocanylmethyl)phenoxy]-1-piperidinyl}carbonyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7228959
• LogD (pH = 7.4): 2.9617763
• Log P: 5.1221204
• Molar Refractivity: 133.3486 cm^3
• Polarizability: 52.76488 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -5.36
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5